Violet phosphorus,a recently explored layered elemental semiconductor,has attracted much attention due to its unique photoelectric,mechanical properties,and high hole mobility.Herein,violet arsenic phosphorus has for ...Violet phosphorus,a recently explored layered elemental semiconductor,has attracted much attention due to its unique photoelectric,mechanical properties,and high hole mobility.Herein,violet arsenic phosphorus has for the first time been synthesized by a molten lead method.The crystal structure of violet arsenic phosphorus(P^(83.4)As_(0.6),CSD-2408761)was determined by single crystal X-ray diffraction to have similar structure as that of violet phosphorus,where P12 is occupied by arsenic/phosphorus(As/P)atoms as mixed occupancy sites As1/P12.The arsenic substitution has been demonstrated to tune the band structure of violet phosphorus,switching p-type of violet phosphorus to high-performance n-type violet arsenic phosphorus.The effective electron mass along the<010>direction is significantly reduced from 1.792 to 0.515 m_(0)by arsenic substitution,resulting in an extremely high electron mobility of 2622.503 cm^(2)V^(-1)s^(-1).The field effect transistor built with P_(83.4)As_(0.6)nanosheets was measured to have a high electron mobility(137.06 cm^(2)V^(-1)s^(-1),61.2 nm),even under ambient conditions for 5 h,much higher than the hole mobility of violet phosphorene nanosheets(4.07 cm^(2)V^(-1)s^(-1),73.3 nm).This work provides a new idea for designing phosphorus-based materials for field effect transistors,giving significant potential in complementary metal-oxide-semiconductor applications.展开更多
Relaxation processes in quantum systems coupled to external environments represent one of the most fundamental nonequilibrium phenomena in condensed matter physics.The Lindblad master equation provides a powerful fram...Relaxation processes in quantum systems coupled to external environments represent one of the most fundamental nonequilibrium phenomena in condensed matter physics.The Lindblad master equation provides a powerful framework for characterizing such open quantum dynamics.In this work,we systematically investigate how different types of quantum jump operators and system geometries influence the Liouvillian gap and the properties of the nonequilibrium steady state(NESS)in finite-size systems.We demonstrate that,due to the intricate structure of the Liouvillian superoperator,multiple NESSs with unphysical characteristics can emerge.The physically meaningful steady state must instead be understood as a superposition of these NESSs that collectively satisfy the required physical constraints.Furthermore,we find that the Liouvillian gap does not necessarily increase monotonically with the system-environment coupling strength.Instead,it can exhibit a nontrivial peak structure,corresponding to a minimum in the relaxation time.The magnitude of this peak is closely related to the symmetry properties of the system.Our results provide a deeper understanding of nonequilibrium behavior in finite quantum systems and offer new insights into the design and control of open quantum dynamics.展开更多
The structures of even-even Gd and Dy isotopes around N=100 were investigated using a fully self-consistent microscopic model.The systematics of the exited 2_(1)^(+)and 4_(1)^(+)energies reveal a peak-like structure a...The structures of even-even Gd and Dy isotopes around N=100 were investigated using a fully self-consistent microscopic model.The systematics of the exited 2_(1)^(+)and 4_(1)^(+)energies reveal a peak-like structure at N=100 along the Gd(Z=64)and Dy(Z=66)isotopic chains.This supports the evidence for a subshell gap near N=100.The nuclear structure properties studied are important to understand the r-process elemental abundance peak at A~160.展开更多
As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency...As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.展开更多
The hybridization gap in strained-layer InAs/In_(x)Ga_(1−x) Sb quantum spin Hall insulators(QSHIs)is significantly enhanced compared to binary InAs/GaSb QSHI structures,where the typical indium composition,x,ranges be...The hybridization gap in strained-layer InAs/In_(x)Ga_(1−x) Sb quantum spin Hall insulators(QSHIs)is significantly enhanced compared to binary InAs/GaSb QSHI structures,where the typical indium composition,x,ranges between 0.2 and 0.4.This enhancement prompts a critical question:to what extent can quantum wells(QWs)be strained while still preserving the fundamental QSHI phase?In this study,we demonstrate the controlled molecular beam epitaxial growth of highly strained-layer QWs with an indium composition of x=0.5.These structures possess a substantial compressive strain within the In_(0.5)Ga_(0.5)Sb QW.Detailed crystal structure analyses confirm the exceptional quality of the resulting epitaxial films,indicating coherent lattice structures and the absence of visible dislocations.Transport measurements further reveal that the QSHI phase in InAs/In_(0.5)Ga_(0.5)Sb QWs is robust and protected by time-reversal symmetry.Notably,the edge states in these systems exhibit giant magnetoresistance when subjected to a modest perpendicular magnetic field.This behavior is in agreement with the𝑍2 topological property predicted by the Bernevig–Hughes–Zhang model,confirming the preservation of topologically protected edge transport in the presence of enhanced bulk strain.展开更多
Superconducting elect rides have attracted growing attention for their potential to achieve high superconducting transition temperatures(T_(C))under pressure.However,many known elect rides are chemically reactive and ...Superconducting elect rides have attracted growing attention for their potential to achieve high superconducting transition temperatures(T_(C))under pressure.However,many known elect rides are chemically reactive and unstable,making high-quality single-crystal growth,characterization,and measurements difficult,and most do not exhibit superconductivity at ambient pressure.In contrast,La_(3) In stands out for its ambient-pressure superconductivity(T_(C)∼9.4 K)and the availability of high-quality single crystals.Here,we investigate its low-energy electronic structure using angle-resolved photoemission spectroscopy and first-principles calculations.The bands near the Fermi energy(E_(F))are mainly derived from La 5d and In 5p orbitals.A saddle point is directly observed at the Brillouin zone(BZ)boundary,while a three-dimensional Van Hove singularity crosses E_(F) at the BZ corner.First-principles calculations further reveal topological Dirac surface states within the bulk energy gap above E_(F).The coexistence of a high density of states and in-gap topological surface states near𝐸F suggests that La3In offers a promising platform for tuning superconductivity and exploring possible topological superconducting phases through doping or external pressure.展开更多
The lattice, the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by first- principles calculations. The results show that the lattice constants change linearly with stress. Ban...The lattice, the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by first- principles calculations. The results show that the lattice constants change linearly with stress. Band gaps are broadened linearly as the uniaxial compressive stress increases. The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction, and the reason for band gap of n-type ZnO changing with stress is also explained. The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy. However, when the energy is higher than 4.0 eV, the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears. There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV. The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO, which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.展开更多
To date,the benchmark Bi_(2)Te_(3)-based alloys are still the only commercial material system used for ther-moelectric solid-state refrigeration.Nonetheless,the conspicuous performance imbalance between the p-type Bi_...To date,the benchmark Bi_(2)Te_(3)-based alloys are still the only commercial material system used for ther-moelectric solid-state refrigeration.Nonetheless,the conspicuous performance imbalance between the p-type Bi_(2-x)Sb_(x)Te_(3)and n-type Bi_(2)Te_(3-x)Se_(x) legs has become a major obstacle for the improvement of cooling devices to achieve higher efficiency.In our previous study,novel n-type Bi_(2-x)Sb_(x)Te_(3)alloy has been pro-posed via manipulating donor-like effect as an alternative to mainstream n-type Bi_(2)Te_(3-x)Se_(x).However,the narrow bandgap of Bi_(2-x)Sb_(x)Te_(3)provoked severe bipolar effect that constrained the further improvement of zT near room temperature.Herein,we have implemented band gap engineering in n-type Bi_(1.5)Sb_(0.5)Te_(3)by employing isovalent Se substitution to inhibit the undesired intrinsic excitation and achieve the dis-tinguished room-temperature zT.First,the preferential occupancy of Se at Te^(2)site appropriately enlarges the band gap,thereby concurrently improving the Seebeck coefficient and depressing the bipolar thermal conductivity.In addition,the Se alloying mildly suppresses the compensation mechanism and essentially preserves the already optimized carrier concentration,which maintains the peak zT near room tempera-ture.Moreover,the large strain field and mass fluctuation generated by Se alloying leads to the remark-able reduction of lattice thermal conductivity.Accordingly,the zT value of Bi_(1.5)Sb_(0.5)Te_(2.8)Se_(0.2)reaches 1.0 at 300 K and peaks 1.1 at 360 K,which surpasses that of most well-known room-temperature n-type thermoelectric materials.These results pave the way for n-type Bi_(2-x)Sb_(x)Te_(3)alloys to become a new and promising top candidate for large-scale solid-state cooling applications.展开更多
Here we discuss the synthesis of copper(II)oxide(CuO)and manganese(Mn)-doped CuO thin films varying with 0 to 8 at%Mn using the spray pyrolysis technique.As-deposited film surfaces comprised of agglomerated spherical ...Here we discuss the synthesis of copper(II)oxide(CuO)and manganese(Mn)-doped CuO thin films varying with 0 to 8 at%Mn using the spray pyrolysis technique.As-deposited film surfaces comprised of agglomerated spherical nanoparticles and a semi-spongy porous structure for 4 at%Mn doping.Energy dispersive analysis of X-rays confirmed the chemical composi-tion of the films.X-ray diffraction spectra showed a polycrystalline monoclinic structure with the predominance of the(11)peak.Optical band gap energy for direct and indirect transitions was estimated in the ranges from 2.67-2.90 eV and 0.11-1.73 eV,respectively.Refractive index and static dielectric constants were computed from the optical spectra.Electrical resistivity of CuO and Mn-doped CuO(Mn:CuO)thin films was found in the range from 10.5 to 28.6Ω·cm.The tiniest electron effective mass was calculated for 4 at%Mn:CuO thin films.P to n-type transition was observed for 4 at%Mn doping in CuO films.Carrier con-centration and mobility were found in the orders of 10^(17)cm^(-3)and 10^(-1)cm^(2)/(V·s),respectively.The Hall coefficient was found to be between 9.9 and 29.8 cm^(3)/C.The above results suggest the suitability of Mn:CuO thin films in optoelectronic applications.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.22175136)the State Key Laboratory of Electrical Insulation and Power Equipment(Grant No.EIPE23127)the Fundamental Research Funds for the Central Universities(xtr052024009,xtr052025002).
文摘Violet phosphorus,a recently explored layered elemental semiconductor,has attracted much attention due to its unique photoelectric,mechanical properties,and high hole mobility.Herein,violet arsenic phosphorus has for the first time been synthesized by a molten lead method.The crystal structure of violet arsenic phosphorus(P^(83.4)As_(0.6),CSD-2408761)was determined by single crystal X-ray diffraction to have similar structure as that of violet phosphorus,where P12 is occupied by arsenic/phosphorus(As/P)atoms as mixed occupancy sites As1/P12.The arsenic substitution has been demonstrated to tune the band structure of violet phosphorus,switching p-type of violet phosphorus to high-performance n-type violet arsenic phosphorus.The effective electron mass along the<010>direction is significantly reduced from 1.792 to 0.515 m_(0)by arsenic substitution,resulting in an extremely high electron mobility of 2622.503 cm^(2)V^(-1)s^(-1).The field effect transistor built with P_(83.4)As_(0.6)nanosheets was measured to have a high electron mobility(137.06 cm^(2)V^(-1)s^(-1),61.2 nm),even under ambient conditions for 5 h,much higher than the hole mobility of violet phosphorene nanosheets(4.07 cm^(2)V^(-1)s^(-1),73.3 nm).This work provides a new idea for designing phosphorus-based materials for field effect transistors,giving significant potential in complementary metal-oxide-semiconductor applications.
基金supported by the National Natural Science Foundation of China(Grant Nos.12275193 and11975166)。
文摘Relaxation processes in quantum systems coupled to external environments represent one of the most fundamental nonequilibrium phenomena in condensed matter physics.The Lindblad master equation provides a powerful framework for characterizing such open quantum dynamics.In this work,we systematically investigate how different types of quantum jump operators and system geometries influence the Liouvillian gap and the properties of the nonequilibrium steady state(NESS)in finite-size systems.We demonstrate that,due to the intricate structure of the Liouvillian superoperator,multiple NESSs with unphysical characteristics can emerge.The physically meaningful steady state must instead be understood as a superposition of these NESSs that collectively satisfy the required physical constraints.Furthermore,we find that the Liouvillian gap does not necessarily increase monotonically with the system-environment coupling strength.Instead,it can exhibit a nontrivial peak structure,corresponding to a minimum in the relaxation time.The magnitude of this peak is closely related to the symmetry properties of the system.Our results provide a deeper understanding of nonequilibrium behavior in finite quantum systems and offer new insights into the design and control of open quantum dynamics.
文摘The structures of even-even Gd and Dy isotopes around N=100 were investigated using a fully self-consistent microscopic model.The systematics of the exited 2_(1)^(+)and 4_(1)^(+)energies reveal a peak-like structure at N=100 along the Gd(Z=64)and Dy(Z=66)isotopic chains.This supports the evidence for a subshell gap near N=100.The nuclear structure properties studied are important to understand the r-process elemental abundance peak at A~160.
基金support provided by the National Natural Science Foundation of China(No.22273043).
文摘As a novel class of purely organic fluores-cent materials,multiple resonance thermal-ly activated delayed fluorescence(MR-TADF)compounds hold significant promise for next-generation display technologies.The efficiency of exciton utilization and the overall performance of organic light-emit-ting devices are closely linked to the singlet-triplet energy gap(ΔE_(ST))of MR-TADF emitters.Identifying an economic and accu-rate theoretical approach to predictΔE_(ST)would be beneficial for high-throughput screening and facilitate the inverse design of MR-TADF molecules.In this study,we evaluated the S_(1)state energy(E(S_(1))),T_(1)state ener-gy(E(T_(1))),andΔE_(ST)using three different physical interpretations:adiabatic excitation ener-gy,vertical absorption energy,and vertical emission energy.We employed the time-depen-dent density functional theory(TDDFT)and delta self-consistent field(ΔSCF)methods to calculate E(S_(1)),E(T_(1)),andΔE_(ST)for 20 MR-TADF molecules reported in the literature.We compared these calculated values with experimental data obtained from fluorescence spec-troscopy at room-temperature(or 77 K)and phosphorescence spectroscopy conducted at 77 K.Our findings indicate that the vertical absorption energy at the S0 state minimum,deter-mined by theΔSCF method,accurately predicts the S_(1)state energy.Similarly,the vertical absorption energy at the S0 state minimum,calculated using the TDDFT method,effectively predicts the T_(1)state energy.TheΔE_(ST)derived from the difference between these two excita-tion energies exhibited the smallest mean absolute error of only 0.039 eV compared to the ex-perimental values.This combination represents the most accurate and cost-effective method reported to date for predicting theΔE_(ST)of MR-TADF molecules,and can be integrated into AI-driven inverse design workflows for new emitters.
基金supported by the Strategic Priority Research Program of Chinese Academy of Sciences (Grant Nos.XDB28000000 and XDB0460000)the Quantum Science and Technology-National Science and Technology Major Project (Grant No.2021ZD0302600)the National Key Research and Development Program of China(Grant No.2024YFA1409002)。
文摘The hybridization gap in strained-layer InAs/In_(x)Ga_(1−x) Sb quantum spin Hall insulators(QSHIs)is significantly enhanced compared to binary InAs/GaSb QSHI structures,where the typical indium composition,x,ranges between 0.2 and 0.4.This enhancement prompts a critical question:to what extent can quantum wells(QWs)be strained while still preserving the fundamental QSHI phase?In this study,we demonstrate the controlled molecular beam epitaxial growth of highly strained-layer QWs with an indium composition of x=0.5.These structures possess a substantial compressive strain within the In_(0.5)Ga_(0.5)Sb QW.Detailed crystal structure analyses confirm the exceptional quality of the resulting epitaxial films,indicating coherent lattice structures and the absence of visible dislocations.Transport measurements further reveal that the QSHI phase in InAs/In_(0.5)Ga_(0.5)Sb QWs is robust and protected by time-reversal symmetry.Notably,the edge states in these systems exhibit giant magnetoresistance when subjected to a modest perpendicular magnetic field.This behavior is in agreement with the𝑍2 topological property predicted by the Bernevig–Hughes–Zhang model,confirming the preservation of topologically protected edge transport in the presence of enhanced bulk strain.
基金supported by the National Natural Science Foundation of China(Grant Nos.12222413,12174443,12274459,and 12404266)the National Key R&D Program of China(Grant Nos.2023YFA1406500,2022YFA1403800,and 2022YFA1403103)+3 种基金the Natural Science Foundation of Shanghai (Grant No.23ZR1482200)the Natural Science Foundation of Ningbo (Grant No.2024J019)the Science Research Project of Hebei Education Department (Grant No.BJ2025060)the funding of Ningbo Yongjiang Talent Program。
文摘Superconducting elect rides have attracted growing attention for their potential to achieve high superconducting transition temperatures(T_(C))under pressure.However,many known elect rides are chemically reactive and unstable,making high-quality single-crystal growth,characterization,and measurements difficult,and most do not exhibit superconductivity at ambient pressure.In contrast,La_(3) In stands out for its ambient-pressure superconductivity(T_(C)∼9.4 K)and the availability of high-quality single crystals.Here,we investigate its low-energy electronic structure using angle-resolved photoemission spectroscopy and first-principles calculations.The bands near the Fermi energy(E_(F))are mainly derived from La 5d and In 5p orbitals.A saddle point is directly observed at the Brillouin zone(BZ)boundary,while a three-dimensional Van Hove singularity crosses E_(F) at the BZ corner.First-principles calculations further reveal topological Dirac surface states within the bulk energy gap above E_(F).The coexistence of a high density of states and in-gap topological surface states near𝐸F suggests that La3In offers a promising platform for tuning superconductivity and exploring possible topological superconducting phases through doping or external pressure.
基金Project supported by the National Natural Science Foundation of China (Grant No. 61076098)the Innovative Foundation for Doctoral Candidate of Jiangsu Province, China (Grant No. CX10B 252Z)
文摘The lattice, the band gap and the optical properties of n-type ZnO under uniaxial stress are investigated by first- principles calculations. The results show that the lattice constants change linearly with stress. Band gaps are broadened linearly as the uniaxial compressive stress increases. The change of band gap for n-type ZnO comes mainly from the contribution of stress in the c-axis direction, and the reason for band gap of n-type ZnO changing with stress is also explained. The calculated results of optical properties reveal that the imaginary part of the dielectric function decreases with the increase of uniaxial compressive stress at low energy. However, when the energy is higher than 4.0 eV, the imaginary part of the dielectric function increases with the increase of stress and a blueshift appears. There are two peaks in the absorption spectrum in an energy range of 4.0-13.0 eV. The stress coefficient of the band gap of n-type ZnO is larger than that of pure ZnO, which supplies the theoretical reference value for the modulation of the band gap of doped ZnO.
基金The work is supported by the National Natural Science Foundation of China(No.52071218)Shenzhen Science and Technology Innovation Commission(Nos.20200731215211001,20200814110413001)Guangdong Basic and Applied Basic Research Foundation(No.2022A1515012492).The authors also appreciate the Instrumental Analysis Center of Shenzhen University.
文摘To date,the benchmark Bi_(2)Te_(3)-based alloys are still the only commercial material system used for ther-moelectric solid-state refrigeration.Nonetheless,the conspicuous performance imbalance between the p-type Bi_(2-x)Sb_(x)Te_(3)and n-type Bi_(2)Te_(3-x)Se_(x) legs has become a major obstacle for the improvement of cooling devices to achieve higher efficiency.In our previous study,novel n-type Bi_(2-x)Sb_(x)Te_(3)alloy has been pro-posed via manipulating donor-like effect as an alternative to mainstream n-type Bi_(2)Te_(3-x)Se_(x).However,the narrow bandgap of Bi_(2-x)Sb_(x)Te_(3)provoked severe bipolar effect that constrained the further improvement of zT near room temperature.Herein,we have implemented band gap engineering in n-type Bi_(1.5)Sb_(0.5)Te_(3)by employing isovalent Se substitution to inhibit the undesired intrinsic excitation and achieve the dis-tinguished room-temperature zT.First,the preferential occupancy of Se at Te^(2)site appropriately enlarges the band gap,thereby concurrently improving the Seebeck coefficient and depressing the bipolar thermal conductivity.In addition,the Se alloying mildly suppresses the compensation mechanism and essentially preserves the already optimized carrier concentration,which maintains the peak zT near room tempera-ture.Moreover,the large strain field and mass fluctuation generated by Se alloying leads to the remark-able reduction of lattice thermal conductivity.Accordingly,the zT value of Bi_(1.5)Sb_(0.5)Te_(2.8)Se_(0.2)reaches 1.0 at 300 K and peaks 1.1 at 360 K,which surpasses that of most well-known room-temperature n-type thermoelectric materials.These results pave the way for n-type Bi_(2-x)Sb_(x)Te_(3)alloys to become a new and promising top candidate for large-scale solid-state cooling applications.
基金the Bangladesh University of Engineering and Technology,Dhaka,Bangladesh,for financial support and the spray pyrolysis lab of the Department of Physics to perform this work。
文摘Here we discuss the synthesis of copper(II)oxide(CuO)and manganese(Mn)-doped CuO thin films varying with 0 to 8 at%Mn using the spray pyrolysis technique.As-deposited film surfaces comprised of agglomerated spherical nanoparticles and a semi-spongy porous structure for 4 at%Mn doping.Energy dispersive analysis of X-rays confirmed the chemical composi-tion of the films.X-ray diffraction spectra showed a polycrystalline monoclinic structure with the predominance of the(11)peak.Optical band gap energy for direct and indirect transitions was estimated in the ranges from 2.67-2.90 eV and 0.11-1.73 eV,respectively.Refractive index and static dielectric constants were computed from the optical spectra.Electrical resistivity of CuO and Mn-doped CuO(Mn:CuO)thin films was found in the range from 10.5 to 28.6Ω·cm.The tiniest electron effective mass was calculated for 4 at%Mn:CuO thin films.P to n-type transition was observed for 4 at%Mn doping in CuO films.Carrier con-centration and mobility were found in the orders of 10^(17)cm^(-3)and 10^(-1)cm^(2)/(V·s),respectively.The Hall coefficient was found to be between 9.9 and 29.8 cm^(3)/C.The above results suggest the suitability of Mn:CuO thin films in optoelectronic applications.
