Recently, the concept of topological insulators has been generalized to topological semimetals, including three-dimensional （3D） Weyl semimetals, 3D Dirac semimetMs, and 3D node-line semimetals （NLSs）. In particul...Recently, the concept of topological insulators has been generalized to topological semimetals, including three-dimensional （3D） Weyl semimetals, 3D Dirac semimetMs, and 3D node-line semimetals （NLSs）. In particular, several compounds （e.g., certain 3D graphene networks, Cu3PdN, Ca3P2 ） were discovered to be 3D NLSs, in which the conduction and valence bands cross at closed lines in the Brillouin zone. Except for the two-dimensional （2D） Dirac semimetal （e.g., graphene）, 2D topological semimetals are much less investigated. Here we propose a new concept of a 2D NLS and suggest that this state could be realized in a new mixed lattice （named as HK lattice） composed by Kagome and honeycomb lattices. It is found that A3B2 （A is a group-liB cation and B is a group-VA anion） compounds （such as Hg3As2） with the HK lattice are 2D NLSs due to the band inversion between the cation Hg-s orbital and the anion As-pz orbital with respect to the mirror symmetry. Since the band inversion occurs between two bands with the same parity, this peculiar 2D NLS could be used as transparent conductors. In the presence of buckling or spin-orbit coupling, the 2D NLS state may turn into a 2D Dirac semimetal state or a 2D topological crystalline insulating state. Since the band gap opening due to buckling or spin-orbit coupling is small, Hg3As3 with the HK lattice can still be regarded as a 2D NLS at room temperature. Our work suggests a new route to design topological materials without involving states with opposite parities.展开更多
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20%. Unfortunately, chemical ...The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20%. Unfortunately, chemical stability is one major challenge in the development of CH3NH3PbI3 solar cells. It was commonly assumed that moisture or oxygen in the environment causes the poor stability of hybrid halide perovskites, however, here we show from the first-principles calculations that the room-temperature tetragonal phase of CH3NH3PbI3 is thermodynamically unstable with respect to the phase separation into CH3NH3I ＋ PbI2, i.e., the disproportionation is exothermic, independent of the humidity or oxygen in the atmosphere. When the structure is distorted to the low-temperature orthorhombie phase, the energetic cost of separation increases, but remains small. Contributions from vibrational and configurational entropy at room temperature have been considered, but the instability of CH3NH3PbI3 is unchanged. When I is replaced by Br or CI, Pb by Sn, or the organic cation CH3NH3 by inorganic Cs, the perovskites become more stable and do not phase-separate spontaneously. Our study highlights that the poor chemical stability is intrinsic to CH3NH3PbI3 and suggests that element-substitution may solve the chemical stability problem in hybrid halide perovskite solar cells.展开更多
In order to understand the long-standing problem of the nature of glass states, we perform intensive simulations on the thermodynamic properties and potential energy surface of an ideal glass. It is found that the ato...In order to understand the long-standing problem of the nature of glass states, we perform intensive simulations on the thermodynamic properties and potential energy surface of an ideal glass. It is found that the atoms of an ideal glass manifest cooperative diffusion, and show clearly different behavior from the liquid state. By determining the potential energy surface, we demonstrate that the glass state has a fiat potential landscape, which is the critical intrinsic feature of ideal glasses. When this potential region is accessible through any thermal or kinetic process, the glass state can be formed and a glass transition will occur, regardless of any special structural character. With this picture, the glass transition can be interpreted by the emergence of conlgurational entropies, as a consequence of flat potential landscapes.展开更多
Superconductivity and its relationship with strain remains elusive in the monolayer FeSe superconductor. Based on first-principles calculations and model studies, we investigate the magnetic properties of FeSe and FeT...Superconductivity and its relationship with strain remains elusive in the monolayer FeSe superconductor. Based on first-principles calculations and model studies, we investigate the magnetic properties of FeSe and FeTe monolayers and find that tensile strain induces changes to magnetic phases for both materials. Furthermore, we reveal that electron doping will decrease the difference of effective magnetic interactions between the a and b directions in an FeSe monolayer and hence suppress its nematicity. We suggest that the overall effect of tensile strain combined with electron doping hinders the appearance of both magnetic and nematic orders in an FeSe monolayer,which paves the way for the emergence of superconductivity.展开更多
Two-dimensional(2D) magnetic materials have been experimentally recognized recently,however,the Curie temperatures(TC) of known 2D systems are quite low.Generally,magnetic systems can be seen as constituent magnetic e...Two-dimensional(2D) magnetic materials have been experimentally recognized recently,however,the Curie temperatures(TC) of known 2D systems are quite low.Generally,magnetic systems can be seen as constituent magnetic elements providing spins and the non-magnetic elements providing frameworks to host the magnetic elements.Short bond lengths between the magnetic and non-magnetic elements would be beneficial for strong magnetic interactions and thus high TC.Based on this,we propose to combine the magnetic element Cr and the non-magnetic element boron to design novel 2D magnetic systems.Using our self-developed software package IM2 ODE,we design a series of chromium-boride based 2D magnetic materials.Nine stable magnetic systems are identified.Among them,we find that CrB4-Ⅰ,CrB4-Ⅱ and CrBs-Ⅰ with common structural units [CrB8] are ferromagnetic metals with estimated TC of 270 K,120 K and 110 K,respectively.On the other hand,five CrB3 phases with structural units [Cr2B12] are antiferromagnetic metals.Additionally,we also find one antiferromagnetic semiconductor CrB2-Ⅰ.Our work may open new directions for identifying 2D magnetic systems with high TC.展开更多
By using the molecular dynamics simulation,we have studied the dynamic behaviors of small energetic clusters deposited on the surface.We find that,at incident energy as low as 1.0eV/atom,the structure of the cluster i...By using the molecular dynamics simulation,we have studied the dynamic behaviors of small energetic clusters deposited on the surface.We find that,at incident energy as low as 1.0eV/atom,the structure of the cluster is destroyed and cluster atoms form an epitaxial layer above the surface.At high energy incidence,the site exchange between cluster atom and surface atom is observed.The effects of the cluster size and orientation are discussed.展开更多
Quantum effects on local magnetism in nanoscale metallic grain with transition-metal impurity are studied in the ballistic regime.It is shown that in nanoscale system near the zero temperature,besides the size effect ...Quantum effects on local magnetism in nanoscale metallic grain with transition-metal impurity are studied in the ballistic regime.It is shown that in nanoscale system near the zero temperature,besides the size effect of the energy level,the level statistics and multilevel repulsion effect play important roles for the local electronic states and the formation of the local magnetic moments.展开更多
The CdS/CdTe heterojunction plays an important role in determining the energy conversion efficiency of CdTe solar cells.However,the interface structure remains unknown,due to the large lattice mismatch between CdS and...The CdS/CdTe heterojunction plays an important role in determining the energy conversion efficiency of CdTe solar cells.However,the interface structure remains unknown,due to the large lattice mismatch between CdS and CdTe,posing great challenges to achieving an understanding of its interfacial effects.By combining a neuralnetwork-based machine-learning method and the stochastic surface walking-based global optimization method,we first train a neural network potential for CdSTe systems with demonstrated robustness and reliability.Based on the above potential,we then use simulated annealing to obtain the optimal structure of the CdS/CdTe interface.We find that the most stable structure has the features of both bulks and disorders.Using the obtained structure,we directly calculate the band offset between CdS and CdTe by aligning the core levels in the heterostructure with those in the bulks,using one-shot first-principles calculations.Our calculated band offset is 0.55 eV,in comparison with 0.70 eV,obtained using other indirect methods.The obtained interface structure should prove useful for further study of the properties of CdTe/CdS heterostructures.Our work also presents an example which is applicable to other complex interfaces.展开更多
We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.6...We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11374056the Special Funds for Major State Basic Research under Grant No 2015CB921700+1 种基金the Program for Professor of Special Appointment(Eastern Scholar)the Qing Nian Ba Jian Program,and the Fok Ying Tung Education Foundation
文摘Recently, the concept of topological insulators has been generalized to topological semimetals, including three-dimensional （3D） Weyl semimetals, 3D Dirac semimetMs, and 3D node-line semimetals （NLSs）. In particular, several compounds （e.g., certain 3D graphene networks, Cu3PdN, Ca3P2 ） were discovered to be 3D NLSs, in which the conduction and valence bands cross at closed lines in the Brillouin zone. Except for the two-dimensional （2D） Dirac semimetal （e.g., graphene）, 2D topological semimetals are much less investigated. Here we propose a new concept of a 2D NLS and suggest that this state could be realized in a new mixed lattice （named as HK lattice） composed by Kagome and honeycomb lattices. It is found that A3B2 （A is a group-liB cation and B is a group-VA anion） compounds （such as Hg3As2） with the HK lattice are 2D NLSs due to the band inversion between the cation Hg-s orbital and the anion As-pz orbital with respect to the mirror symmetry. Since the band inversion occurs between two bands with the same parity, this peculiar 2D NLS could be used as transparent conductors. In the presence of buckling or spin-orbit coupling, the 2D NLS state may turn into a 2D Dirac semimetal state or a 2D topological crystalline insulating state. Since the band gap opening due to buckling or spin-orbit coupling is small, Hg3As3 with the HK lattice can still be regarded as a 2D NLS at room temperature. Our work suggests a new route to design topological materials without involving states with opposite parities.
基金supported by the Special Funds for Major State Basic ResearchNational Natural Science Foundation of China(NSFC)+6 种基金Project of Shanghai Municipality(16520721600)supported by NSFC under Grant No 91233121Shanghai Rising-Star Program(14QA1401500)CC of ECNUsupported by the Royal Society,the ERC and EPSRC under Grant Nos EP/M009580/1 and EP/K016288/1supported by the National Key Research and Development Program of China under Grant No 2016YFB0700700the National Natural Science Foundation of China under Grant Nos 51672023,11634003 and U1530401
文摘The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20%. Unfortunately, chemical stability is one major challenge in the development of CH3NH3PbI3 solar cells. It was commonly assumed that moisture or oxygen in the environment causes the poor stability of hybrid halide perovskites, however, here we show from the first-principles calculations that the room-temperature tetragonal phase of CH3NH3PbI3 is thermodynamically unstable with respect to the phase separation into CH3NH3I ＋ PbI2, i.e., the disproportionation is exothermic, independent of the humidity or oxygen in the atmosphere. When the structure is distorted to the low-temperature orthorhombie phase, the energetic cost of separation increases, but remains small. Contributions from vibrational and configurational entropy at room temperature have been considered, but the instability of CH3NH3PbI3 is unchanged. When I is replaced by Br or CI, Pb by Sn, or the organic cation CH3NH3 by inorganic Cs, the perovskites become more stable and do not phase-separate spontaneously. Our study highlights that the poor chemical stability is intrinsic to CH3NH3PbI3 and suggests that element-substitution may solve the chemical stability problem in hybrid halide perovskite solar cells.
基金Supported by the National Natural Science Foundation of Chinathe National Basic Research Program of China
文摘In order to understand the long-standing problem of the nature of glass states, we perform intensive simulations on the thermodynamic properties and potential energy surface of an ideal glass. It is found that the atoms of an ideal glass manifest cooperative diffusion, and show clearly different behavior from the liquid state. By determining the potential energy surface, we demonstrate that the glass state has a fiat potential landscape, which is the critical intrinsic feature of ideal glasses. When this potential region is accessible through any thermal or kinetic process, the glass state can be formed and a glass transition will occur, regardless of any special structural character. With this picture, the glass transition can be interpreted by the emergence of conlgurational entropies, as a consequence of flat potential landscapes.
基金Supported by the National Natural Science Foundation of Chinathe Special Funds for Major State Basic Researchthe Qing Nian Ba Jian Program,and the Fok Ying Tung Education Foundation
文摘Superconductivity and its relationship with strain remains elusive in the monolayer FeSe superconductor. Based on first-principles calculations and model studies, we investigate the magnetic properties of FeSe and FeTe monolayers and find that tensile strain induces changes to magnetic phases for both materials. Furthermore, we reveal that electron doping will decrease the difference of effective magnetic interactions between the a and b directions in an FeSe monolayer and hence suppress its nematicity. We suggest that the overall effect of tensile strain combined with electron doping hinders the appearance of both magnetic and nematic orders in an FeSe monolayer,which paves the way for the emergence of superconductivity.
基金Supported in part by the National Key Research and Development Program of China(Grant No.2016YFB0700700)the National Natural Science Foundation of China(Grant No.61904035)+1 种基金the Fudan Start-up Funding(Grant No.JIH1512034)the Shanghai Sailing Program(Grant No.19YF1403100).
文摘Two-dimensional(2D) magnetic materials have been experimentally recognized recently,however,the Curie temperatures(TC) of known 2D systems are quite low.Generally,magnetic systems can be seen as constituent magnetic elements providing spins and the non-magnetic elements providing frameworks to host the magnetic elements.Short bond lengths between the magnetic and non-magnetic elements would be beneficial for strong magnetic interactions and thus high TC.Based on this,we propose to combine the magnetic element Cr and the non-magnetic element boron to design novel 2D magnetic systems.Using our self-developed software package IM2 ODE,we design a series of chromium-boride based 2D magnetic materials.Nine stable magnetic systems are identified.Among them,we find that CrB4-Ⅰ,CrB4-Ⅱ and CrBs-Ⅰ with common structural units [CrB8] are ferromagnetic metals with estimated TC of 270 K,120 K and 110 K,respectively.On the other hand,five CrB3 phases with structural units [Cr2B12] are antiferromagnetic metals.Additionally,we also find one antiferromagnetic semiconductor CrB2-Ⅰ.Our work may open new directions for identifying 2D magnetic systems with high TC.
基金Supported by the National Natural Science Foundation of China under Grant Nos.19874063 and 1992541&and the Chinese Academy of Sciences under Grant LWTZ-1289.
文摘By using the molecular dynamics simulation,we have studied the dynamic behaviors of small energetic clusters deposited on the surface.We find that,at incident energy as low as 1.0eV/atom,the structure of the cluster is destroyed and cluster atoms form an epitaxial layer above the surface.At high energy incidence,the site exchange between cluster atom and surface atom is observed.The effects of the cluster size and orientation are discussed.
基金Supported by the Climbing Programme,Key Projecte of National Fundamental Research。
文摘Quantum effects on local magnetism in nanoscale metallic grain with transition-metal impurity are studied in the ballistic regime.It is shown that in nanoscale system near the zero temperature,besides the size effect of the energy level,the level statistics and multilevel repulsion effect play important roles for the local electronic states and the formation of the local magnetic moments.
基金Supported by the National Natural Science Foundation of China(Grant No.11974078)the Fudan Start-up Funding(Grant No.JIH1512034)the Shanghai Sailing Program(Grant No.19YF1403100)。
文摘The CdS/CdTe heterojunction plays an important role in determining the energy conversion efficiency of CdTe solar cells.However,the interface structure remains unknown,due to the large lattice mismatch between CdS and CdTe,posing great challenges to achieving an understanding of its interfacial effects.By combining a neuralnetwork-based machine-learning method and the stochastic surface walking-based global optimization method,we first train a neural network potential for CdSTe systems with demonstrated robustness and reliability.Based on the above potential,we then use simulated annealing to obtain the optimal structure of the CdS/CdTe interface.We find that the most stable structure has the features of both bulks and disorders.Using the obtained structure,we directly calculate the band offset between CdS and CdTe by aligning the core levels in the heterostructure with those in the bulks,using one-shot first-principles calculations.Our calculated band offset is 0.55 eV,in comparison with 0.70 eV,obtained using other indirect methods.The obtained interface structure should prove useful for further study of the properties of CdTe/CdS heterostructures.Our work also presents an example which is applicable to other complex interfaces.
基金Supported by the National Science Foundation of China, the National Basic Research Program of China, the Project of the Ministry of Education of China, and Shanghai Municipality.
文摘We study the atomic and electronic structures of the Al36 cluster using first principles total energy calculations with the local density approximation, and obtain a structure which has a HOMO-LUMO gap as large as 0.67eV, in agreement with experimental photoelectron spectroscopy. Its atomic structure is found to show the coexistence of icosahedral and fcc-based structures, which can be seen as a transition phase from icosahedral to fcc-bulk structures.
