单层BC_(3)吸附性质的研究  

The investigation on adsorption properties of monolayer BC_(3)

作　　者：史力斌[1] 陈虹冰 SHI Libin;CHEN Hongbing(College of Physics Science and Technology,Bohai University,Jinzhou 121013,China)

机构地区：[1]渤海大学物理科学与技术学院,辽宁锦州121013

出　　处：《渤海大学学报（自然科学版）》2021年第2期145-149,共5页Journal of Bohai University:Natural Science Edition

基　　金：辽宁省教育厅科学研究项目(No:LJ2020013)。

摘　　要：本文采用第一性原理,利用基于平面波基组的软件包VASP(Vienna Ab-Initio Simulation Package)研究了单层BC_(3)的吸附性质.在单层BC_(3)超胞的6个不同点位上,分别吸附H,Be,B,C,N,O,6种不同原子后,探究了体系的结构、吸附能、能带的变化.结果表明,Be原子可以通过物理吸附的方式吸附在单层BC_(3)上.在3,4,5号位吸附Be原子后,体系的带隙发生明显变化,可以展现出较好的电流信号响应.因此,这种性质的改变可以在传感器件等方面得到应用.本文的研究结果也可以为单层BC_(3)更深层次的研究提供有效的数据.In this paper,the adsorption properties of monolayer BC_(3)were investigated by the first principles software package VASP(Vienna Ab-Initio Simulation Package)based on the plane wave basis set.The adsorotion structure,adsorption energy,electronic band for the monolayer BC_(3)supercell were investigated by adsorbing six kinds of atoms H,Be,B,C,N and O on different sites.The results exhibit that Be atom can be adsorbed to the monolayer through physical adsorption.The band gap changes obviously after adsorbing Be atom at 3,4 and 5 sites,which can show a better current signal response.Therefore,this change of properties can be applied in sensor devices and other aspects.The results can also provide some valuable information for the further application of monolayer BC_(3).

关 键 词：第一性原理 能带 带隙 吸附能 

分 类 号：O469[理学—凝聚态物理]