Two-dimensional(2D)semiconducting tin disulfide(SnS_(2))has been widely used for optoelectronic applications.To functionalize SnS_(2) for extending its application,we investigate the stability,electronic and magnetic ...Two-dimensional(2D)semiconducting tin disulfide(SnS_(2))has been widely used for optoelectronic applications.To functionalize SnS_(2) for extending its application,we investigate the stability,electronic and magnetic properties of substitutional doping by high throughput first-principles calculations.There are a lot of elements that can be doped in monolayer SnS_(2).Nonmetal in group A can introduce p-type and n-type carriers,while most metals in group A can only lead to p-type doping.Not only 3d,but also 4d and 5d transition metals in groups VB to VⅢB9 can introduce magnetism in SnS_(2),which is potentially applicable for spintronics.This study provides a comprehensive view of functionalization of SnS_(2) by substitutional doping,which will guide further experimental realization.展开更多
Luminescent materials play indispensable roles in many application areas such as lighting,advanced displays,bio-imaging,medical treatments,sensing and detection.Pursuing new luminescent materials with improved or desi...Luminescent materials play indispensable roles in many application areas such as lighting,advanced displays,bio-imaging,medical treatments,sensing and detection.Pursuing new luminescent materials with improved or desired properties is an endless mission,driven by increasing demands of advances in technologies and applications.The traditional trial-and-error method,usually based on intensive experiments,cannot search for new materials in a fast and efficient way,therefore alternative model-or theory-based approaches for materials discovery need to be developed.In this work we overviewed several promising methods for screening and discovering novel luminescent materials,including solid state combinatorial chemistry,chemical unit substitution,single particle diagnosis and high-throughput calculations.These methods,having their own merits and demerits,enable to search for new phosphor materials with interesting properties for white light-emitting diodes(wLEDs)rapidly and efficiently.Finally,data-driven discovery of materials is emphasized as a state-of-art approach.展开更多
A comprehensive understanding of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials.We performed high-throu...A comprehensive understanding of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials.We performed high-throughput calculations on tetragonal ABO3 perovskites to investigate the overall characteristics of their piezoelectricity and the interplay between lattice,displacement,polarization,and elasticity.Among the screened 123 types of perovskites,the structural tetragonality is naturally divided into two categories:normal tetragonal(c/a ratio<1.1)and super-tetragonal(c/a ratio>1.17),exhibiting distinct chemical features,ferroelectric,elastic,and piezoelectric properties.Charge analysis revealed the mechanisms underlying polarization saturation and piezoelectricity suppression in the super-tetragonal region,which also produces an inherent contradiction between high piezoelectric coefficient d33 and large piezoelectric anisotropy ratio|d33/d31|.Both the polarization axis and elastic softness direction are strongly correlated to piezoelectric anisotropy,which jointly determines the direction of maximum longitudinal piezoelectric response d_(33).The validity and deficiencies of the widely utilized|d_(33)/d_(31)|ratio for representing piezoelectric anisotropy were reevaluated.展开更多
High-fold degenerate topological semimetals(TSMs)that can host fermions with high-fold degeneracy have attracted considerable interest recently,but not many topological materials have been verified.Among them,ones wit...High-fold degenerate topological semimetals(TSMs)that can host fermions with high-fold degeneracy have attracted considerable interest recently,but not many topological materials have been verified.Among them,ones with chiral structure possessing larger topological charge and extremely long Fermi arcs bring about some special properties like topological catalysis.Here,based on high-throughput calculations and density functional theory,we have built a programto search highfold degenerate fermions automatically.A database including 146 chiral high-fold degenerate TSMs with exotic fermions near the Fermi level is established and described in detail.It contains not only the well-known CoSi family of materials,but also a sight of new TSMs originating from 14 space groups.The high-fold degenerate points in chiral structures are three-,four-,or sixfold and exist at the high symmetry k-points.Moreover,these TSMs containing high-fold degenerate fermions can also host Weyl points in chiral structures,which can also be valuable for the achievement of quantum Hall effect,quantized circular photogalvanic effect,and so on.展开更多
The realization of ultralow-resistance contacts in two-dimensional semiconductors such as transition metal dichalcogenides(TMDs)is pivotal for advancing transistor scaling toward the end of technology roadmap.In this ...The realization of ultralow-resistance contacts in two-dimensional semiconductors such as transition metal dichalcogenides(TMDs)is pivotal for advancing transistor scaling toward the end of technology roadmap.In this work,by means of high-throughput first-principles calculations,we identify that highly stable two-dimensional metallic MBenes with large abundance of density of states are potential for achieving low-resistance MBene-TMD contacts at the quantum limit.We reveal that local built-in electric field at MBene-MoS_(2)interfaces driven by interfacial polarization enables tunable band shift of MoS_(2)channel,which allows for obtaining p-type Ohmic contact.The strong van der Waals interactions between MBenes and MoS_(2)induces a delicate balance between the Fermi-level pinning and carrier tunneling efficiency,resulting in ultralow contact resistance down to 41.6Ωμm.The contact performance of screened Nb_(2)BO_(2)-MoS_(2)and Nb_(2)B(OH)2-MoS_(2)junctions can be competed with previous records using semimetals Sb and Bi as the contacts of MoS_(2)devices.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.91833302).
文摘Two-dimensional(2D)semiconducting tin disulfide(SnS_(2))has been widely used for optoelectronic applications.To functionalize SnS_(2) for extending its application,we investigate the stability,electronic and magnetic properties of substitutional doping by high throughput first-principles calculations.There are a lot of elements that can be doped in monolayer SnS_(2).Nonmetal in group A can introduce p-type and n-type carriers,while most metals in group A can only lead to p-type doping.Not only 3d,but also 4d and 5d transition metals in groups VB to VⅢB9 can introduce magnetism in SnS_(2),which is potentially applicable for spintronics.This study provides a comprehensive view of functionalization of SnS_(2) by substitutional doping,which will guide further experimental realization.
基金Project supported by the National Natural Science Foundation of China(51832005)。
文摘Luminescent materials play indispensable roles in many application areas such as lighting,advanced displays,bio-imaging,medical treatments,sensing and detection.Pursuing new luminescent materials with improved or desired properties is an endless mission,driven by increasing demands of advances in technologies and applications.The traditional trial-and-error method,usually based on intensive experiments,cannot search for new materials in a fast and efficient way,therefore alternative model-or theory-based approaches for materials discovery need to be developed.In this work we overviewed several promising methods for screening and discovering novel luminescent materials,including solid state combinatorial chemistry,chemical unit substitution,single particle diagnosis and high-throughput calculations.These methods,having their own merits and demerits,enable to search for new phosphor materials with interesting properties for white light-emitting diodes(wLEDs)rapidly and efficiently.Finally,data-driven discovery of materials is emphasized as a state-of-art approach.
基金supported by National Natural Science Foundation of China(No.52472133,12347115,11929401,52271007,12274278,12074241,and 52130204)the Original exploration project of Shanghai Natural Science Foundation(No.22ZR1481100)+4 种基金The open fund of National Key Laboratory of Science and Technology on Underwater Acoustic Antagonizing(Grant No.JCKY2024207CH12)Science and Technology Commission of Shanghai Municipality(No.22XD1400900,20501130600,21JC1402600,and 21JC1402700)the Major Science and Technology Projects of Shanxi Province(No.202201150501024)China Postdoctoral Science Foundation(No.2024M760690)High-Performance Computing Center,Shanghai Technical Service Center of Science and Engineering Computing,Shanghai University.Work at HDU was supported by Zhejiang Provincial Natural Science Foundation(QN25A040026).Dr.Jia also appreciated the discussions with P.Z.
文摘A comprehensive understanding of the intrinsic piezoelectric anisotropy stemming from diverse chemical and physical factors is a key step for the rational design of highly anisotropic materials.We performed high-throughput calculations on tetragonal ABO3 perovskites to investigate the overall characteristics of their piezoelectricity and the interplay between lattice,displacement,polarization,and elasticity.Among the screened 123 types of perovskites,the structural tetragonality is naturally divided into two categories:normal tetragonal(c/a ratio<1.1)and super-tetragonal(c/a ratio>1.17),exhibiting distinct chemical features,ferroelectric,elastic,and piezoelectric properties.Charge analysis revealed the mechanisms underlying polarization saturation and piezoelectricity suppression in the super-tetragonal region,which also produces an inherent contradiction between high piezoelectric coefficient d33 and large piezoelectric anisotropy ratio|d33/d31|.Both the polarization axis and elastic softness direction are strongly correlated to piezoelectric anisotropy,which jointly determines the direction of maximum longitudinal piezoelectric response d_(33).The validity and deficiencies of the widely utilized|d_(33)/d_(31)|ratio for representing piezoelectric anisotropy were reevaluated.
基金supported by the National Natural Science Foundation of China(NSFC)(Grants No.12374160)the National Key R&D Program of China(Grants No.2023YFA1506901)the Natural Science Foundation of Shandong Province(Grants No.C).
文摘High-fold degenerate topological semimetals(TSMs)that can host fermions with high-fold degeneracy have attracted considerable interest recently,but not many topological materials have been verified.Among them,ones with chiral structure possessing larger topological charge and extremely long Fermi arcs bring about some special properties like topological catalysis.Here,based on high-throughput calculations and density functional theory,we have built a programto search highfold degenerate fermions automatically.A database including 146 chiral high-fold degenerate TSMs with exotic fermions near the Fermi level is established and described in detail.It contains not only the well-known CoSi family of materials,but also a sight of new TSMs originating from 14 space groups.The high-fold degenerate points in chiral structures are three-,four-,or sixfold and exist at the high symmetry k-points.Moreover,these TSMs containing high-fold degenerate fermions can also host Weyl points in chiral structures,which can also be valuable for the achievement of quantum Hall effect,quantized circular photogalvanic effect,and so on.
基金supported by the National Natural Science Foundation of China(Grant no.62174151)the Fund of Zhejiang Provincial Natural Science Foundation of China(Grant no.LZ22F040003 and LY22A040002)+3 种基金Fundamental Research Founds for the Provincial Universities of Zhejiang(Grant no.2023YW75 and 2023YW34)Open Fund of State Key Laboratory of Infrared Physics(no.SITP-NLIST-YB-2024-09)National Key Research and Development Program of China(2022YFA1404602)the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB0580000).Computational resources from HZWTECH are acknowledged.
文摘The realization of ultralow-resistance contacts in two-dimensional semiconductors such as transition metal dichalcogenides(TMDs)is pivotal for advancing transistor scaling toward the end of technology roadmap.In this work,by means of high-throughput first-principles calculations,we identify that highly stable two-dimensional metallic MBenes with large abundance of density of states are potential for achieving low-resistance MBene-TMD contacts at the quantum limit.We reveal that local built-in electric field at MBene-MoS_(2)interfaces driven by interfacial polarization enables tunable band shift of MoS_(2)channel,which allows for obtaining p-type Ohmic contact.The strong van der Waals interactions between MBenes and MoS_(2)induces a delicate balance between the Fermi-level pinning and carrier tunneling efficiency,resulting in ultralow contact resistance down to 41.6Ωμm.The contact performance of screened Nb_(2)BO_(2)-MoS_(2)and Nb_(2)B(OH)2-MoS_(2)junctions can be competed with previous records using semimetals Sb and Bi as the contacts of MoS_(2)devices.
