外电场调控V_(2)NO_(2)/MoGe_(2)N_(4)异质结界面性质的第一性原理

First-principles of external electric field regulates the interface properties of V_(2)NO_(2)/MoGe_(2)N_(4) heterojunction

采用第一性原理计算系统地研究V_(2)NO_(2)和MoGe_(2)N_(4)的基础性质,及其异质结界面的电场响应特性.V_(2)NO_(2)具有类金属特性,MoGe_(2)N_(4)为间接带隙半导体特性.两种结构搭建的异质结具有六种不同堆叠方式,全部构型进行优化并选用了最低能量构型进行电场响应特性分析.V_(2)NO_(2)/MoGe_(2)N_(4)异质结构的界面相互作用为范德瓦尔斯相互作用,两种结构在异质结中良好地保持了自己的本征性质.在外电场的调控下,V_(2)NO_(2)/MoGe_(2)N_(4)异质结可以在p型肖特基接触和欧姆接触之间转换.结果表明,V_(2)NO_(2)/MoGe_(2)N_(4)是可调的金属/半导体接触.

The fundamental properties of V_(2)NO_(2) and MoGe_(2)N_(4) and the electric field response of their heterostructured interfaces are systematically investigated using first principles calculations.V_(2)NO_(2) exhibits metallic like properties,while MoGe_(2)N_(4) exhibits indirect bandgap semiconductor properties.Heterojunctions constructed with two different structures have six different stacking methods,and all configurations have been optimized.The lowest energy configuration has been selected for electric field response characteristics analysis.The electric field response of the V_(2)NO_(2)/MoGe_(2)N_(4) heterostructure is characterised by a van der Waals interaction,and the two structures maintain their intrinsic properties well in the heterostructure.The V_(2)NO_(2)/MoGe_(2)N_(4) heterojunction can switch between p-type Schottky contacts and Ohmic contacts under the modulation of an external electric field.The results show that V_(2)NO_(2)/MoGe_(2)N_(4) is a tunable metal/semiconductor contact.