八阵图的意思
期待的反义词第49卷第9期人工晶体学报Vol.49No.9 2020年9月JOURNAL OF SYNTHETIC CRYSTALS September,2020
二维BN材料中h型掺杂探索：基于第一性
原理的带电缺陷计算
刘雪飞1，吕兵打罗子江2
(1贵州师范大学物理与电子科学学院，贵阳550025；2.贵州财经大学信息学院，贵阳550025)
摘要：半导体材料的有效掺杂可为半导体器件的成功应用提供保障。理论上，通过计算缺陷形成能和电荷转移能级可以预测掺杂的难易性以及缺陷能级的深浅性。基于密度泛函理论，结合二维带电缺陷计算方法，系统计算二维BN 材料中四种(C B,SN,Ge B,Sn B)潜在n型掺杂体系的缺陷性质。结果表明,C B(Sn B)体系最稳定价态为+1价(-1价)和0价，而ST,Ge B体系最稳定价态为+1价,0价和-1价,C B,Sis与Ge p体系相应的施主离子化能为2.00eV,
3.57eV和4c06eV，均表现为深能级施主，很难为BN提供n型载流子。另外,C b体系在宿主BN为p型掺杂时+1价
实习协议范本态具有负形成能，将会严重降低BN p型掺杂效率及空穴导电率。该研究结果可为实验上对二维BN进行掺杂尝试提供理论依据。
关键词：二维BN；n型掺杂；第一性原理；带电缺陷计算；电荷转移能级
中图分类号：047文献标识码:A文章编号：1000可85X(2020)09364637
Exploration of n-Type Doping in Two-Dimensional BN Materials：Calculation of Charge：Defecti Ba：on Firsi Principles
LIU Xuefei,LYU Bing1,LUO Zijiang2
(1.School of Physics and EAcOonic Science,Guizhou Novnal Univeoity,Guiyang550025,China；
有关月的古诗
2.Co/eye of Information,Guizhou Finance and Economics Univeoity,Guiyang550025,China)
Abstract:The eXective doping of miconductor materials can guarantee the successful application of miconductor devices.
TheoreXca/y,the difficuky of doping and the depth of defect level can be predicted by calcuA/ng the d余华第七天
efect formation energy and charge transition energy levek The defect poperties of four potential substitutional n-doping systems(C B,Sif,Ge B, Sn B,)in two-dimensional(2D)BN were systema/ca/y calculated bad on density functional theoo and combined with twodimensional charged defect calcuA/on method.The results show that the most stable valence states of C B(Sn B)system are +1(-1)and0valence,while the most stable valence states of Sif and Ge B system are+1,0and一1vaAnce.The corresponding donor ionization energies of C B,Sif and Ge B systems are2.00eV,3.57eV and4.06eV,they all show deep level donors,and it is difficuk to proviOe n-type carriers for h-BN.In addition,in p-type doped host h-BN,C B system has neyative formation energy and+1valence,which will riously reduce the p-type doping efficiency and hole conductivity of h-BNc The results proviOe a theoretical basis for expeOmental doping of2D h-BN.
Key wordt：2D h-BN；n-type doping；first principle；calcuA/on of charged defect；charge transition level
0引言
二维材料由于具有优异的电学、光学、热学和力学特性已经受到广泛关注。石墨烯，以sp2杂化形成六方单层结构，于2004年被国外研究小组成功制备［1-2］，并展示出强烈的双极性电场效应，电子和空穴浓度可高自出洞来无敌手
故事传说
基金项目：国家自然科学基金(11664005,61564002)；贵州省科技合作项目(&2013:7019)；贵州省科技计划项目(2017-3736-009,2017-7341)；贵州省科技基金(2020,1Y021)
海尔冰箱评价作者简介：刘雪飞(1988—)，男，重庆市人，博士，副教授。E-mail：*****************
通讯作者：罗子江，博士，教授。E-mail：luozijiang@mail.gufe.edu
