基于第一性原理的二维g-AlN材料p型掺杂研究

O474; 半导体材料通过掺杂实现n型和p型载流子导电在半导体器件领域具有重要意义,理论上可通过计算电荷转移能级和缺陷形成能来探索半导体材料的n型和p型掺杂效率.基于第一性原理,结合二维带电缺陷计算方法,类石墨烯氮化铝(graphene-like AlN,g-AlN)中的四种(BeAl,MgAl,CaAl,SrAl)潜在p型掺杂缺陷的结构、磁学、电学和缺陷形成能及转移能级被系统地计算.结果表明,所有缺陷体系均表现为深受主能级特性,很难为二维g-AlN提供p型载流子,它们反而会捕获g-AlN中的空穴,从而严重影响二维g-AlN材料的空穴导电率.BeAl在整个电子化学势范围内具有最小的形成能,因此...

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Published in人工晶体学报 Vol. 49; no. 12; pp. 2261 - 2267
Main Authors 肖文君, 刘天运, 刘雪飞
Format Journal Article
LanguageChinese
Published 贵州师范大学物理与电子科学学院,贵阳 550001 01.12.2020
Subjects
缺陷形成能
电荷转移能级
p型掺杂
第一性原理
带电缺陷计算
二维g-AlN
Online AccessGet full text
ISSN1000-985X

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Abstract O474; 半导体材料通过掺杂实现n型和p型载流子导电在半导体器件领域具有重要意义,理论上可通过计算电荷转移能级和缺陷形成能来探索半导体材料的n型和p型掺杂效率.基于第一性原理,结合二维带电缺陷计算方法,类石墨烯氮化铝(graphene-like AlN,g-AlN)中的四种(BeAl,MgAl,CaAl,SrAl)潜在p型掺杂缺陷的结构、磁学、电学和缺陷形成能及转移能级被系统地计算.结果表明,所有缺陷体系均表现为深受主能级特性,很难为二维g-AlN提供p型载流子,它们反而会捕获g-AlN中的空穴,从而严重影响二维g-AlN材料的空穴导电率.BeAl在整个电子化学势范围内具有最小的形成能,因此更加容易掺入到g-AlN中,影响g-AlN材料的p型掺杂效率.
AbstractList O474; 半导体材料通过掺杂实现n型和p型载流子导电在半导体器件领域具有重要意义,理论上可通过计算电荷转移能级和缺陷形成能来探索半导体材料的n型和p型掺杂效率.基于第一性原理,结合二维带电缺陷计算方法,类石墨烯氮化铝(graphene-like AlN,g-AlN)中的四种(BeAl,MgAl,CaAl,SrAl)潜在p型掺杂缺陷的结构、磁学、电学和缺陷形成能及转移能级被系统地计算.结果表明,所有缺陷体系均表现为深受主能级特性,很难为二维g-AlN提供p型载流子,它们反而会捕获g-AlN中的空穴,从而严重影响二维g-AlN材料的空穴导电率.BeAl在整个电子化学势范围内具有最小的形成能,因此更加容易掺入到g-AlN中,影响g-AlN材料的p型掺杂效率.
Author 刘天运
肖文君
刘雪飞
AuthorAffiliation 贵州师范大学物理与电子科学学院,贵阳 550001
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XIAO Wenjun
LIU Tianyun
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Issue 12
Keywords 缺陷形成能
电荷转移能级
p型掺杂
第一性原理
带电缺陷计算
二维g-AlN
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Snippet O474; 半导体材料通过掺杂实现n型和p型载流子导电在半导体器件领域具有重要意义,理论上可通过计算电荷转移能级和缺陷形成能来探索半导体材料的n型和p型掺杂效率.基于第一...
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