典型文献
First-principles calculations to study the optical/electronic properties of 2D VS2 with Z doping(Z=N,P,As,F,Cl and Br)
文献摘要：
Monolayer VS2 is expected to be an encouraging candidate for optoelectronic devices owing to its excellent op-tical/electrical performance.In this paper,first-principles calculations were conducted to figure out the optical/electrical performance of 2D VS2 doped with Z doping(Z=N,P,As,F,Cl and Br).The results show that there was a downward trend in formation energies when the doping element ranged from left to right and from bottom to top in the periodictable of elements.VS2 became more conductive with N,P and As doping,and transited from the semiconducting to metallic state with F,Cl and Br doping.For the optical properties,N,P,As and Br doping reduced the reflectivity of pristine VS2 in the near-infrared region(0.6 eV-1.6 eV).Moreover,P,F,Cl and Br-doping reduced the migration energy barrier of Li atoms in VS2,which may help to design the rechargeable Li ion batteries with high rate capability.
文献关键词：
中图分类号：
作者姓名：
Yuanyuan Cui;Wei Fan;Yujie Ren;Guang Yang;Yanfeng Gao
作者机构：
School of Materials Science and Engineering,Shanghai University,Shanghai,200444,China;East China Institute of Computing Technology,Shanghai,201808,China
文献出处：
引用格式：
[1]Yuanyuan Cui;Wei Fan;Yujie Ren;Guang Yang;Yanfeng Gao-.First-principles calculations to study the optical/electronic properties of 2D VS2 with Z doping(Z=N,P,As,F,Cl and Br))[J].自然科学进展·国际材料（英文）,2022(02):236-241
A类：
periodictable
B类：
First,principles,calculations,study,optical,properties,2D,VS2,doping,Cl,Br,Monolayer,expected,encouraging,candidate,optoelectronic,devices,owing,its,excellent,electrical,performance,In,this,paper,first,were,conducted,figure,out,doped,results,show,that,there,was,downward,trend,formation,energies,when,ranged,from,left,right,bottom,top,elements,became,more,conductive,transited,semiconducting,metallic,state,For,reduced,reflectivity,pristine,near,infrared,region,eV,Moreover,migration,energy,barrier,Li,atoms,which,may,help,design,rechargeable,batteries,high,rate,capability
AB值：
0.544988
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