First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadi...First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.展开更多
By using nonequilibrium Green＇s function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices s...By using nonequilibrium Green＇s function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due to the interaction between the C60 molecule and the metal electrode. The current-voltage curve displays a linear behavior at low bias, and the currents have the relation of MI〉M3〉M4〉M2 when the bias voltage is lower than 0.6 V. Electronic transport properties are affected greatly by the doped atoms. Negative differential resistance is found in a certain bias range for C60 and C58BN molecular devices, but cannot be observed in C59B and C59N molecular devices. These unconventional effects can be used to design novel nanoelectronic devices.展开更多
基金Project(20871101)supported by the National Natural Science Foundation of ChinaProject(09C945)supported by the Scientific Research Fund of Hunan Provincial Education Department,China
文摘First-principles calculations based on the density-functional theory were employed to study the crystal structure of vanadium phosphide compounds,such as V3P,V2P,VP,VP2 and VP4. Cohesive energy of five types of vanadium phosphide compounds was calculated to assess their structural stability. The charge density distribution and densities of states of vanadium phosphides were discussed to study further their electronic structures. The results show that the structure of metal-rich compounds is considerably more stable than the phosphorus-rich compositions,and covalent bond exists between the V and P atoms of V3P,V2P,VP,VP2 and VP4.
基金Project(07JJ3102) supported by the Natural Science Foundation of Hunan Province, ChinaProject(1343-74236000006) supported by the Graduate Foundation of Hunan Province, ChinaProject(11MY20) supported by the Mittal Entrepreneurship Program of China
文摘By using nonequilibrium Green＇s function method and first-principles calculations, the electronic transport properties of doped C60 molecular devices were investigated. It is revealed that the C60 molecular devices show the metal behavior due to the interaction between the C60 molecule and the metal electrode. The current-voltage curve displays a linear behavior at low bias, and the currents have the relation of MI〉M3〉M4〉M2 when the bias voltage is lower than 0.6 V. Electronic transport properties are affected greatly by the doped atoms. Negative differential resistance is found in a certain bias range for C60 and C58BN molecular devices, but cannot be observed in C59B and C59N molecular devices. These unconventional effects can be used to design novel nanoelectronic devices.
