GaP has been shown to be a promising photoelectrocatalyst for selective CO_(2)reduction to methanol.Due to the relevance of the interface structure to important processes such as electron/proton transfer,a detailed un...GaP has been shown to be a promising photoelectrocatalyst for selective CO_(2)reduction to methanol.Due to the relevance of the interface structure to important processes such as electron/proton transfer,a detailed understanding of the GaP(110)-water interfacial structure is of great importance.Ab initio molecular dynamics(AIMD)can be used for obtaining the microscopic information of the interfacial structure.However,the GaP(110)-water interface cannot converge to an equilibrated structure at the time scale of the AIMD simulation.In this work,we perform the machine learning accelerated molecular dynamics(MLMD)to overcome the difficulty of insufficient sampling by AIMD.With the help of MLMD,we unravel the microscopic information of the structure of the GaP(110)-water interface,and obtain a deeper understanding of the mechanisms of proton transfer at the GaP(110)-water interface,which will pave the way for gaining valuable insights into photoelectrocatalytic mechanisms and improving the performance of photoelectrochemical cells.展开更多
Band gaps of elastic waves in 1-D phononic crystals with imperfect interfaces were studied. By using the transfer matrix method （TMM） and the Bloch wave theory in the periodic structure, the dispersion equation was ...Band gaps of elastic waves in 1-D phononic crystals with imperfect interfaces were studied. By using the transfer matrix method （TMM） and the Bloch wave theory in the periodic structure, the dispersion equation was derived for the periodically lami- nated binary system with imperfect interfaces （the traction vector jumps or the displacement vector jumps）. The dispersion equation was solved numerically and wave band gaps were obtained in the Brillouin zone. Band gaps in the case of imperfect interfaces were compared with that in the case of perfect interfaces. The influence of imperfect interfaces on wave band gaps and some interesting phenomena were discussed.展开更多
Given the demand for constantly scaling micro- electronic devices to ever smaller dimensions, a SiO2 gate dielectric was substituted with a higher dielectric-constant material, Hf（Zr）O2, in order to minimize current...Given the demand for constantly scaling micro- electronic devices to ever smaller dimensions, a SiO2 gate dielectric was substituted with a higher dielectric-constant material, Hf（Zr）O2, in order to minimize current leakage through dielectric thin film. However, upon interfacing with high dielectric constant （high-κ） dielectrics, the electron mobility in the conventional Si channel degrades due to Coulomb scattering, surface-roughness scattering, remotephonon scattering, and dielectric-charge trapping.Ⅲ-Ⅴ and Ge are two promising candidates with superior mobility over Si. Nevertheless, Hf（Zr）O2/Ⅲ-Ⅴ（Ge） has much more complicated interface bonding than Si-based interfaces. Successful fabrication of a high-quality device critically depends on understanding and engineering the bonding configurations at Hf（Zr）O2/Ⅲ-Ⅴ（Ge） interfaces for the optimal design of device interfaces. Thus, an accurate atomic insight into the interface bonding and mechanism of interface gap states formation becomes essential. Here, we utilize first- principle calculations to investigate the interface between HfO2 and GaAs. Our study shows that As--As dimer bonding, Ga partial oxidation （between 3＋ and 1＋） and Ga- dangling bonds constitute the major contributions to gap states. These findings provide insightful guidance for optimum interface passivation.展开更多
Three M_(W)>7.0 earthquakes in 2020-2021 occurred in the Shumagin seismic gap and its adjacent area of the Alaska-Aleutian subduction zone,including the Mw7.8 Simeonof thrust earthquake on July 22,2020,the M_(W)7.6...Three M_(W)>7.0 earthquakes in 2020-2021 occurred in the Shumagin seismic gap and its adjacent area of the Alaska-Aleutian subduction zone,including the Mw7.8 Simeonof thrust earthquake on July 22,2020,the M_(W)7.6 Sand Point strike-slip earthquake on October 19,2020,and the M_(W)8.2 Chignik thrust earthquake on July 29,2021.The spatial and temporal proximity of these three earthquakes prompts us to probe stress-triggering effects among them.Here we examine the coseismic Coulomb stress change imparted by the three earthquakes and their influence on the subduction interface.Our results show that:(1)The Simeonof earthquake has strong loading effects on the subsequent Sand Point and Chignik earthquakes,with the Coulomb stress changes of 3.95 bars and 2.89 bars,respectively.The Coulomb stress change caused by the Sand Point earthquake at the hypocenter of the Chignik earthquake is merely around 0.01 bars,suggesting the negligible triggering effect on the latter earthquake;(2)The triggering effects of the Simeonof,Sand Point,and Chignik earthquakes on aftershocks within three months are not well pronounced because of the triggering rates of 38%,14%,and 43%respectively.Other factors may have played an important role in promoting the occurrence of these aftershocks,such as the roughness of the subduction interface,the complicated velocity structure of the lithosphere,and the heterogeneous prestress therein;(3)The three earthquakes caused remarkable coseismic Coulomb stress changes at the subduction interface nearby these mainshocks,with an average Coulomb stress change of 3.2 bars in the shallow region directly inwards the trench.展开更多
In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U ap...In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U approximation are calculated. The elastic calculations indicate that the CrSb-ZB is a ductile material. However, the calculation of Deby temperature indicates that the CrSb-ZB is meta-stable. The half-metallicity character is also preserved at CrSb/InP (001) interface by GGA + U. The conduction band minimum (CBM) of CrSb in the minority spin case lies about 1.26 eV above that of GaSb, suggesting that the major spin can be injected into GaSb without being flipped to the conduction bands of the minor spin.展开更多
In order to reduce the test samples in the reliability design and assessment,the function process of air-gap detonation transfer interface was simulated by LS-DYNA software.The stress nephograms for the detonation tra...In order to reduce the test samples in the reliability design and assessment,the function process of air-gap detonation transfer interface was simulated by LS-DYNA software.The stress nephograms for the detonation transfer processes of six kinds of design parameters were analyzed.The results show that when the length of air-gap is between 2 and 18 mm,the detonation can be normally transferred which is consistent with the test result of NeyerD method.The result has referential value for design and analysis of similar products.展开更多
Carbon fiber reinforced plastic and titanium alloy(CFRP/Ti) stacks have been widely used as aerospace structures because of their excellent combination of physical properties. Interface damage caused by interface gaps...Carbon fiber reinforced plastic and titanium alloy(CFRP/Ti) stacks have been widely used as aerospace structures because of their excellent combination of physical properties. Interface damage caused by interface gaps, significantly different from that of metal/metal stacks, is a common problem in the through-hole drilling of CFRP/Ti stacks with low stiffness. In this study, a force–deformation coupling model was developed to further examine the formation mechanism and the control method of interface damage. Firstly, the coupling model was built considering the interaction between the thrust force and the deformation. To solve this model, a numerical method was proposed in which specific cutting coefficients were calibrated using only the thrust force of rigid stacks. Secondly, drilling experiments were performed with different feed rates and bending stiffness. Experimental results indicate that interface damage mainly includes interlayer chips and surface damage of CFRP layers. The surface damage, which is irreparable, is caused by the rotary extension of metal chips along the interlayer gap. Thirdly, variations of the interface gap were calculated with the coupling model that had been verified by measured thrust forces. The damage area was found to have a linear dependence relation with the interlayer gap. However, in conditions of large gap sizes, the interface damage areas increased with the interlayer gap at high feed rates, while decreasing slightly at low feed rates. This phenomenon was satisfactorily explained by the presented model. Finally, a method was proposed to determine the appropriate pressure exceeding which no interlayer damage will occur. Additional drilling experiments proved the method effective. This study leads to further understanding of the forming mechanism of interlayer damage and of selecting appropriate parameters in drilling low-stiffness composite/metal stacks.展开更多
Two-dimensional(2D) semiconductors have captured broad interest as light emitters, due to their unique excitonic effects. These layer-blocks can be integrated through van der Waals assembly, i.e., fabricating homo-or ...Two-dimensional(2D) semiconductors have captured broad interest as light emitters, due to their unique excitonic effects. These layer-blocks can be integrated through van der Waals assembly, i.e., fabricating homo-or heterojunctions, which show novel emission properties caused by interface engineering. In this review, we will first give an overview of the basic strategies that have been employed in interface engineering, including changing components, adjusting interlayer gap, and tuning twist angle. By modifying the interfacial factors, novel emission properties of emerging excitons are unveiled and discussed. Generally, well-tailored interfacial energy transfer and charge transfer within a 2D heterostructure cause static modulation of the brightness of intralayer excitons. As a special case, dynamically correlated dual-color emission in weakly-coupled bilayers will be introduced, which originates from intermittent interlayer charge transfer. For homobilayers and type Ⅱ heterobilayers, interlayer excitons with electrons and holes residing in neighboring layers are another important topic in this review. Moreover, the overlap of two crystal lattices forms moiré patterns with a relatively large period, taking effect on intralayer and interlayer excitons. Particularly, theoretical and experimental progresses on spatially modulated moiré excitons with ultra-sharp linewidth and quantum emission properties will be highlighted. Moiré quantum emitter provides uniform and integratable arrays of single photon emitters that are previously inaccessible, which is essential in quantum many-body simulation and quantum information processing. Benefiting from the optically addressable spin and valley indices, 2D heterostructures have become an indispensable platform for investigating exciton physics, designing and integrating novel concept emitters.展开更多
In this work, we have modeled and simulated the electrical performance of CIGS thin-film solar cell using one-dimensional simulation software (SCAPS-1D). Starting from a baseline model that reproduced the experimental...In this work, we have modeled and simulated the electrical performance of CIGS thin-film solar cell using one-dimensional simulation software (SCAPS-1D). Starting from a baseline model that reproduced the experimental results, the properties of the absorber layer and the CIGS/Mo interface have been explored, and the requirements for high-efficiency CIGS solar cell were proposed. Simulation results show that the band-gap, acceptor density, defect density are crucial parameters that affect the performance of the solar cell. The best conversion efficiency is obtained when the absorber band-gap is around 1.2 eV, the acceptor density at 10<sup>16</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup> and the defect density less than 10<sup>14</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup>. In addition, CIGS/Mo interface has been investigated. It appears that a thin MoSe<sub>2</sub> layer reduces recombination at this interface. An improvement of 1.5 to 2.5 mA/cm<sup>2</sup> in the current density (<em>J<sub>sc</sub></em>) depending on the absorber thickness is obtained.展开更多
基金the National Natural Science Foundation of China(22225302,21991151,21991150,22021001,92161113,91945301)the Fundamental Research Funds for the Central Universities(20720220009)+1 种基金the China Postdoctoral Science Foundation(2020 M682079)the Guangdong Basic and Applied Basic Research Foundation(2020A1515110539)。
文摘GaP has been shown to be a promising photoelectrocatalyst for selective CO_(2)reduction to methanol.Due to the relevance of the interface structure to important processes such as electron/proton transfer,a detailed understanding of the GaP(110)-water interfacial structure is of great importance.Ab initio molecular dynamics(AIMD)can be used for obtaining the microscopic information of the interfacial structure.However,the GaP(110)-water interface cannot converge to an equilibrated structure at the time scale of the AIMD simulation.In this work,we perform the machine learning accelerated molecular dynamics(MLMD)to overcome the difficulty of insufficient sampling by AIMD.With the help of MLMD,we unravel the microscopic information of the structure of the GaP(110)-water interface,and obtain a deeper understanding of the mechanisms of proton transfer at the GaP(110)-water interface,which will pave the way for gaining valuable insights into photoelectrocatalytic mechanisms and improving the performance of photoelectrochemical cells.
基金supported by the National Natural Science Foundation of China (No.10672019)
文摘Band gaps of elastic waves in 1-D phononic crystals with imperfect interfaces were studied. By using the transfer matrix method （TMM） and the Bloch wave theory in the periodic structure, the dispersion equation was derived for the periodically lami- nated binary system with imperfect interfaces （the traction vector jumps or the displacement vector jumps）. The dispersion equation was solved numerically and wave band gaps were obtained in the Brillouin zone. Band gaps in the case of imperfect interfaces were compared with that in the case of perfect interfaces. The influence of imperfect interfaces on wave band gaps and some interesting phenomena were discussed.
基金supported by the National Natural Science Foundation of China (11304161, 11104148, and 51171082)the Tianjin Natural Science Foundation (13JCYBJC41100 and 14JCZDJC37700)+3 种基金the National Basic Research Program of China (973 Program) (2014CB931703)Specialized Research Fund for the Doctoral Program of Higher Education (20110031110034)the Fundamental Research Funds for the Central Universitiessupported by the Global Frontier Center for Multiscale Energy Systems at Seoul National University in Korea
文摘Given the demand for constantly scaling micro- electronic devices to ever smaller dimensions, a SiO2 gate dielectric was substituted with a higher dielectric-constant material, Hf（Zr）O2, in order to minimize current leakage through dielectric thin film. However, upon interfacing with high dielectric constant （high-κ） dielectrics, the electron mobility in the conventional Si channel degrades due to Coulomb scattering, surface-roughness scattering, remotephonon scattering, and dielectric-charge trapping.Ⅲ-Ⅴ and Ge are two promising candidates with superior mobility over Si. Nevertheless, Hf（Zr）O2/Ⅲ-Ⅴ（Ge） has much more complicated interface bonding than Si-based interfaces. Successful fabrication of a high-quality device critically depends on understanding and engineering the bonding configurations at Hf（Zr）O2/Ⅲ-Ⅴ（Ge） interfaces for the optimal design of device interfaces. Thus, an accurate atomic insight into the interface bonding and mechanism of interface gap states formation becomes essential. Here, we utilize first- principle calculations to investigate the interface between HfO2 and GaAs. Our study shows that As--As dimer bonding, Ga partial oxidation （between 3＋ and 1＋） and Ga- dangling bonds constitute the major contributions to gap states. These findings provide insightful guidance for optimum interface passivation.
基金supported by grants from the National Natural Science Foundation of China(Grant No.sU2139205,41774011,41874011)the National Key Research and Development Program of China(Grant No.2018YFC1503605)。
文摘Three M_(W)>7.0 earthquakes in 2020-2021 occurred in the Shumagin seismic gap and its adjacent area of the Alaska-Aleutian subduction zone,including the Mw7.8 Simeonof thrust earthquake on July 22,2020,the M_(W)7.6 Sand Point strike-slip earthquake on October 19,2020,and the M_(W)8.2 Chignik thrust earthquake on July 29,2021.The spatial and temporal proximity of these three earthquakes prompts us to probe stress-triggering effects among them.Here we examine the coseismic Coulomb stress change imparted by the three earthquakes and their influence on the subduction interface.Our results show that:(1)The Simeonof earthquake has strong loading effects on the subsequent Sand Point and Chignik earthquakes,with the Coulomb stress changes of 3.95 bars and 2.89 bars,respectively.The Coulomb stress change caused by the Sand Point earthquake at the hypocenter of the Chignik earthquake is merely around 0.01 bars,suggesting the negligible triggering effect on the latter earthquake;(2)The triggering effects of the Simeonof,Sand Point,and Chignik earthquakes on aftershocks within three months are not well pronounced because of the triggering rates of 38%,14%,and 43%respectively.Other factors may have played an important role in promoting the occurrence of these aftershocks,such as the roughness of the subduction interface,the complicated velocity structure of the lithosphere,and the heterogeneous prestress therein;(3)The three earthquakes caused remarkable coseismic Coulomb stress changes at the subduction interface nearby these mainshocks,with an average Coulomb stress change of 3.2 bars in the shallow region directly inwards the trench.
文摘In this study, density functional theory in improved flat waves’ framework has been used. First of all, characterization, elastic and half-metallic properties of the CrSb-ZB compound at (GGA & LDA) and GGA + U approximation are calculated. The elastic calculations indicate that the CrSb-ZB is a ductile material. However, the calculation of Deby temperature indicates that the CrSb-ZB is meta-stable. The half-metallicity character is also preserved at CrSb/InP (001) interface by GGA + U. The conduction band minimum (CBM) of CrSb in the minority spin case lies about 1.26 eV above that of GaSb, suggesting that the major spin can be injected into GaSb without being flipped to the conduction bands of the minor spin.
基金Joint Funds of ational Natural Science Foundation of China(No.U1530135)
文摘In order to reduce the test samples in the reliability design and assessment,the function process of air-gap detonation transfer interface was simulated by LS-DYNA software.The stress nephograms for the detonation transfer processes of six kinds of design parameters were analyzed.The results show that when the length of air-gap is between 2 and 18 mm,the detonation can be normally transferred which is consistent with the test result of NeyerD method.The result has referential value for design and analysis of similar products.
基金co-supported by the National Natural Science Foundation of China (Nos. 51705426 and 51475379)the Key Research and Development Plan of Shaanxi Province of China (No. 2017GY-101)
文摘Carbon fiber reinforced plastic and titanium alloy(CFRP/Ti) stacks have been widely used as aerospace structures because of their excellent combination of physical properties. Interface damage caused by interface gaps, significantly different from that of metal/metal stacks, is a common problem in the through-hole drilling of CFRP/Ti stacks with low stiffness. In this study, a force–deformation coupling model was developed to further examine the formation mechanism and the control method of interface damage. Firstly, the coupling model was built considering the interaction between the thrust force and the deformation. To solve this model, a numerical method was proposed in which specific cutting coefficients were calibrated using only the thrust force of rigid stacks. Secondly, drilling experiments were performed with different feed rates and bending stiffness. Experimental results indicate that interface damage mainly includes interlayer chips and surface damage of CFRP layers. The surface damage, which is irreparable, is caused by the rotary extension of metal chips along the interlayer gap. Thirdly, variations of the interface gap were calculated with the coupling model that had been verified by measured thrust forces. The damage area was found to have a linear dependence relation with the interlayer gap. However, in conditions of large gap sizes, the interface damage areas increased with the interlayer gap at high feed rates, while decreasing slightly at low feed rates. This phenomenon was satisfactorily explained by the presented model. Finally, a method was proposed to determine the appropriate pressure exceeding which no interlayer damage will occur. Additional drilling experiments proved the method effective. This study leads to further understanding of the forming mechanism of interlayer damage and of selecting appropriate parameters in drilling low-stiffness composite/metal stacks.
基金supported by the Natural Science Foundation of China(22203042,21873048 and 22173044)。
文摘Two-dimensional(2D) semiconductors have captured broad interest as light emitters, due to their unique excitonic effects. These layer-blocks can be integrated through van der Waals assembly, i.e., fabricating homo-or heterojunctions, which show novel emission properties caused by interface engineering. In this review, we will first give an overview of the basic strategies that have been employed in interface engineering, including changing components, adjusting interlayer gap, and tuning twist angle. By modifying the interfacial factors, novel emission properties of emerging excitons are unveiled and discussed. Generally, well-tailored interfacial energy transfer and charge transfer within a 2D heterostructure cause static modulation of the brightness of intralayer excitons. As a special case, dynamically correlated dual-color emission in weakly-coupled bilayers will be introduced, which originates from intermittent interlayer charge transfer. For homobilayers and type Ⅱ heterobilayers, interlayer excitons with electrons and holes residing in neighboring layers are another important topic in this review. Moreover, the overlap of two crystal lattices forms moiré patterns with a relatively large period, taking effect on intralayer and interlayer excitons. Particularly, theoretical and experimental progresses on spatially modulated moiré excitons with ultra-sharp linewidth and quantum emission properties will be highlighted. Moiré quantum emitter provides uniform and integratable arrays of single photon emitters that are previously inaccessible, which is essential in quantum many-body simulation and quantum information processing. Benefiting from the optically addressable spin and valley indices, 2D heterostructures have become an indispensable platform for investigating exciton physics, designing and integrating novel concept emitters.
文摘In this work, we have modeled and simulated the electrical performance of CIGS thin-film solar cell using one-dimensional simulation software (SCAPS-1D). Starting from a baseline model that reproduced the experimental results, the properties of the absorber layer and the CIGS/Mo interface have been explored, and the requirements for high-efficiency CIGS solar cell were proposed. Simulation results show that the band-gap, acceptor density, defect density are crucial parameters that affect the performance of the solar cell. The best conversion efficiency is obtained when the absorber band-gap is around 1.2 eV, the acceptor density at 10<sup>16</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup> and the defect density less than 10<sup>14</sup> cm<sup><span style="white-space:nowrap;">−</span>3</sup>. In addition, CIGS/Mo interface has been investigated. It appears that a thin MoSe<sub>2</sub> layer reduces recombination at this interface. An improvement of 1.5 to 2.5 mA/cm<sup>2</sup> in the current density (<em>J<sub>sc</sub></em>) depending on the absorber thickness is obtained.
