Based on the first-principles method, the structural stability and the contribution of point defects such as O, Sr or Ti vacancies on two-dimensional electron gas of n- and p-type LaAlO3/SrTiO3 interfaces are investig...Based on the first-principles method, the structural stability and the contribution of point defects such as O, Sr or Ti vacancies on two-dimensional electron gas of n- and p-type LaAlO3/SrTiO3 interfaces are investigated. The results show that O vacancies at p-type interfaces have much lower formation energies, and Sr or Ti vacancies at n-type interfaces are more stable than the ones at p-type interfaces under O-rich conditions. The calculated densities of states indicate that O vacancies act as donors and give a significant compensation to hole carriers, resulting in insulating behavior at p-type interfaces. In contrast, Sr or Ti vacancies tend to trap electrons and behave as acceptors. Sr vacancies are the most stable defects at high oxygen partial pressures, and the Sr vacancies rather than Ti vacancies are responsible for the insulator-metal transition of n-type interface. The calculated results can be helpful to understand the tuned electronic properties of LaAlO3 /SrTiO3 heterointerfaces.展开更多
In this paper,we study the quantum properties of a bilayer graphene with(asymmetry) line defects.The localized states are found around the line defects.Thus,the line defects on one certain layer of the bilayer graph...In this paper,we study the quantum properties of a bilayer graphene with(asymmetry) line defects.The localized states are found around the line defects.Thus,the line defects on one certain layer of the bilayer graphene can lead to an electric transport channel.By adding a bias potential along the direction of the line defects,we calculate the electric conductivity of bilayer graphene with line defects using the Landauer-Biittiker theory,and show that the channel affects the electric conductivity remarkably by comparing the results with those in a perfect bilayer graphene.This one-dimensional line electric channel has the potential to be applied in nanotechnology engineering.展开更多
Influences of topological defect and dislocation on conductivity behavior of charge carriers in external electromagnetic fields are studied. Particularly the quantum Hall effect is investigated in detail. It is found ...Influences of topological defect and dislocation on conductivity behavior of charge carriers in external electromagnetic fields are studied. Particularly the quantum Hall effect is investigated in detail. It is found that the nontrivial deformations of spacetime due to topological defect and dislocation produce an electric current at the leading order of perturbation theory. This current then induces a deformation on the Hall conductivity. The corrections on the Hall conductivity depend on the external electric fields, the size of the sample and the momentum of the particle.展开更多
We use molecular dynamics simulation to calculate the thermal conductivities of(5, 5) carbon nanotube superlattices(CNTSLs) and defective carbon nanotubes(DCNTs), where CNTSLs and DCNTs have the same size. It is...We use molecular dynamics simulation to calculate the thermal conductivities of(5, 5) carbon nanotube superlattices(CNTSLs) and defective carbon nanotubes(DCNTs), where CNTSLs and DCNTs have the same size. It is found that the thermal conductivity of DCNT is lower than that of CNTSL at the same concentration of Stone–Wales(SW) defects. We perform the analysis of heat current autocorrelation functions and observe the phonon coherent resonance in CNTSLs, but do not observe the same effect in DCNTs. The phonon vibrational eigen-mode analysis reveals that all modes of phonons are strongly localized by SW defects. The degree of localization of CNTSLs is lower than that of DCNTs, because the phonon coherent resonance results in the phonon tunneling effect in the longitudinal phonon mode. The results are helpful in understanding and tuning the thermal conductivity of carbon nanotubes by defect engineering.展开更多
基金Supported by the National Natural Science Foundation of China Under Grant No 61205180the Natural Science Foundation of Hebei Province under Grant No E2014201188+1 种基金the Hebei University Science Funds for Distinguished Young Scholars under Grant No 2012JQ01the Program for Top Young Talents of Hebei Province
文摘Based on the first-principles method, the structural stability and the contribution of point defects such as O, Sr or Ti vacancies on two-dimensional electron gas of n- and p-type LaAlO3/SrTiO3 interfaces are investigated. The results show that O vacancies at p-type interfaces have much lower formation energies, and Sr or Ti vacancies at n-type interfaces are more stable than the ones at p-type interfaces under O-rich conditions. The calculated densities of states indicate that O vacancies act as donors and give a significant compensation to hole carriers, resulting in insulating behavior at p-type interfaces. In contrast, Sr or Ti vacancies tend to trap electrons and behave as acceptors. Sr vacancies are the most stable defects at high oxygen partial pressures, and the Sr vacancies rather than Ti vacancies are responsible for the insulator-metal transition of n-type interface. The calculated results can be helpful to understand the tuned electronic properties of LaAlO3 /SrTiO3 heterointerfaces.
基金Project supported by the National Basic Research Program of China(Grant Nos.2011CB921803 and 2012CB921704)the National Natural Science Foundation of China(Grant Nos.11174035,11474025,11504285,and 11404090)+3 种基金the Specialized Research Fund for the Doctoral Program of Higher Education,Chinathe Fundamental Research Funds for the Central Universities,Chinathe Scientific Research Program Fund of the Shaanxi Provincial Education Department,China(Grant No.15JK1363)the Young Talent Fund of University Association for Science and Technology in Shaanxi Province,China
文摘In this paper,we study the quantum properties of a bilayer graphene with(asymmetry) line defects.The localized states are found around the line defects.Thus,the line defects on one certain layer of the bilayer graphene can lead to an electric transport channel.By adding a bias potential along the direction of the line defects,we calculate the electric conductivity of bilayer graphene with line defects using the Landauer-Biittiker theory,and show that the channel affects the electric conductivity remarkably by comparing the results with those in a perfect bilayer graphene.This one-dimensional line electric channel has the potential to be applied in nanotechnology engineering.
基金Supported by the China Scholarship Council under Grant No 201207010002the Hanjiang Scholar Project of Shaanxi University of Technology+3 种基金the National Natural Science Foundation of China under Grant No 11147181the Scientific Research Project of Shaanxi Province under Grant Nos 2009K01-54 and 12JK0960the Startup Foundation of the University of Science and Technology of Chinathe Project of Knowledge Innovation Program of the Chinese Academy of Sciences
文摘Influences of topological defect and dislocation on conductivity behavior of charge carriers in external electromagnetic fields are studied. Particularly the quantum Hall effect is investigated in detail. It is found that the nontrivial deformations of spacetime due to topological defect and dislocation produce an electric current at the leading order of perturbation theory. This current then induces a deformation on the Hall conductivity. The corrections on the Hall conductivity depend on the external electric fields, the size of the sample and the momentum of the particle.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11404278 and 11275163)the Science Foundation of Hunan Province,China(Grant No.2016JJ2131)
文摘We use molecular dynamics simulation to calculate the thermal conductivities of(5, 5) carbon nanotube superlattices(CNTSLs) and defective carbon nanotubes(DCNTs), where CNTSLs and DCNTs have the same size. It is found that the thermal conductivity of DCNT is lower than that of CNTSL at the same concentration of Stone–Wales(SW) defects. We perform the analysis of heat current autocorrelation functions and observe the phonon coherent resonance in CNTSLs, but do not observe the same effect in DCNTs. The phonon vibrational eigen-mode analysis reveals that all modes of phonons are strongly localized by SW defects. The degree of localization of CNTSLs is lower than that of DCNTs, because the phonon coherent resonance results in the phonon tunneling effect in the longitudinal phonon mode. The results are helpful in understanding and tuning the thermal conductivity of carbon nanotubes by defect engineering.