Two-Dimensional Electron Gas in MoSi_(2)N_(4)/VSi_(2)N_(4)Heterojunction by First Principles Calculation  

作　　者：Ruiling Gao Chao Liu Le Fang Bixia Yao Wei Wu Qiling Xiao Shunbo Hu Yu Liu Heng Gao Shixun Cao Guangsheng Song Xiangjian Meng Xiaoshuang Chen Wei Ren 高瑞灵;刘超;方乐;姚碧霞;吴伟;肖祁陵;胡顺波;刘禹;高恒;曹世勋;宋广生;孟祥建;陈效双;任伟(Physics Department,State Key Laboratory of Advanced Special Steel,Materials Genome Institute,Shanghai Key Laboratory of High Temperature Superconductors,International Center of Quantum and Molecular Structures,Shanghai University,Shanghai 200444,China;Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Ministry of Education),Anhui University of Technology,Maanshan 243002,China;State Key Laboratory of Surface Physics and Department of Physics,Fudan University,Shanghai 200433,China;State Key Laboratory of Infrared Physics,Shanghai Institute of Technical Physics,Chinese Academy of Sciences,Shanghai 200083,China)

机构地区：[1]Physics Department,State Key Laboratory of Advanced Special Steel,Materials Genome Institute,Shanghai Key Laboratory of High Temperature Superconductors,International Center of Quantum and Molecular Structures,Shanghai University,Shanghai 200444,China [2]Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Ministry of Education),Anhui University of Technology,Maanshan 243002,China [3]State Key Laboratory of Surface Physics and Department of Physics,Fudan University,Shanghai 200433,China [4]State Key Laboratory of Infrared Physics,Shanghai Institute of Technical Physics,Chinese Academy of Sciences,Shanghai 200083,China

出　　处：《Chinese Physics Letters》2022年第12期57-64,共8页中国物理快报（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.12074241,52130204,and 11929401);the Science and Technology Commission of Shanghai Municipality(Grant Nos.22XD1400900,20501130600,21JC1402600,and 22YF1413300);High Performance Computing Center,Shanghai University;Key Research Project of Zhejiang Lab(Grant No.2021PE0AC02);the supports from the open projects of Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Anhui University of Technology),Ministry of Education(Grant No.GFST2022KF08);State Key Laboratory of Surface Physics(Fudan University)(Grant No.KF202210);State Key Laboratory of Infrared Physics,Shanghai Institute of Technical Physics,Chinese Academy of Sciences(Grant No.SITP-NLIST-YB-2022-08);the support of China Scholarship Council。

摘　　要：Van der Waals(vdW)layered two-dimensional(2D)materials,which may have high carrier mobility,valley polarization,excellent mechanical properties and air stability,have been widely investigated before.We explore the possibility of producing a spin-polarized two-dimensional electron gas(2DEG)in the heterojunction composed of insulators MoSi_(2)N_(4)and VSi_(2)N_(4)by using first-principles calculations.Due to the charge transfer effect,the 2DEG at the interface of the MoSi_(2)N_(4)/VSi_(2)N_(4)heterojunction is found.Further,for different kinds of stacking of heterojunctions,lattice strain and electric fields can effectively tune the electronic structures and lead to metal-to-semiconductor transition.Under compressive strain or electric field parallel to c axis,the 2DEG disappears and band gap opening occurs.On the contrary,interlayer electron transfer enforces the system to become metallic under the condition of tensile strain or electric field anti-parallel to c axis.These changes are mainly attributed to electronic redistribution and orbitals’reconstruction.In addition,we reveal that MoSi_(2)N_(4)/VSi_(2)N_(4)lateral heterojunctions of armchair and zigzag edges exhibit different electronic properties,such as a large band gap semiconductor and a metallic state.Our findings provide insights into electronic band engineering of MoSi_(2)N_(4)/VSi_(2)N_(4)heterojunctions and pave the way for future spintronics applications.

关 键 词：HETEROJUNCTION POLARIZATION METALLIC 

分 类 号：O469[理学—凝聚态物理]