Accurate and efficient electronic structure calculations of semiconductor heterostructures using GGA-1/2 formalism

IF 2.4 4区 物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Seungchul Kim
{"title":"Accurate and efficient electronic structure calculations of semiconductor heterostructures using GGA-1/2 formalism","authors":"Seungchul Kim","doi":"10.1016/j.cap.2024.10.003","DOIUrl":null,"url":null,"abstract":"<div><div>We have demonstrated that the electronic structures of interfaces between semiconductors, dislocations in solids, and real-size quantum dots—which are challenging to simulate due to the large number of atoms involved—can be calculated in a cost-effective and accurate manner through the implementation of the GGA-1/2 formalism with a pseudo-atomic orbital (PAO) basis. The band offsets, particularly those of the valence bands, of four interfaces (InAs/AlSb, ZnSe/ZnS, GaN/SiO<sub>2</sub>, and anatase/rutile) and the light absorption spectrum of a ZnSe/ZnS core/shell quantum dot with a diameter of 4.9 nm and the redshift due to the shell were accurately reproduced. The combination of the PAO basis and half-occupation method represents a highly realistic approach to studying the electronic structure of semiconductor heterostructures, as it allows for the relaxation of constraints in the size of the structural model while accurately predicting band edge positions.</div></div>","PeriodicalId":11037,"journal":{"name":"Current Applied Physics","volume":"68 ","pages":"Pages 196-205"},"PeriodicalIF":2.4000,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Current Applied Physics","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1567173924002165","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0

Abstract

We have demonstrated that the electronic structures of interfaces between semiconductors, dislocations in solids, and real-size quantum dots—which are challenging to simulate due to the large number of atoms involved—can be calculated in a cost-effective and accurate manner through the implementation of the GGA-1/2 formalism with a pseudo-atomic orbital (PAO) basis. The band offsets, particularly those of the valence bands, of four interfaces (InAs/AlSb, ZnSe/ZnS, GaN/SiO2, and anatase/rutile) and the light absorption spectrum of a ZnSe/ZnS core/shell quantum dot with a diameter of 4.9 nm and the redshift due to the shell were accurately reproduced. The combination of the PAO basis and half-occupation method represents a highly realistic approach to studying the electronic structure of semiconductor heterostructures, as it allows for the relaxation of constraints in the size of the structural model while accurately predicting band edge positions.

Abstract Image

利用 GGA-1/2 形式对半导体异质结构进行精确高效的电子结构计算
我们已经证明,半导体之间的界面、固体中的位错以及实际尺寸的量子点的电子结构--由于涉及大量原子而难以模拟--可以通过使用伪原子轨道(PAO)基础实施 GGA-1/2 形式化,以低成本、高精度的方式计算出来。四种界面(InAs/AlSb、ZnSe/ZnS、GaN/SiO2 和锐钛矿/钌)的带偏移,特别是价带的偏移,以及直径为 4.9 nm 的 ZnSe/ZnS 核/壳量子点的光吸收光谱和壳引起的红移都得到了精确再现。PAO 基和半占位法的结合是研究半导体异质结构电子结构的一种高度现实的方法,因为它允许在精确预测带边位置的同时放宽对结构模型尺寸的限制。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
Current Applied Physics
Current Applied Physics 物理-材料科学:综合
CiteScore
4.80
自引率
0.00%
发文量
213
审稿时长
33 days
期刊介绍: Current Applied Physics (Curr. Appl. Phys.) is a monthly published international journal covering all the fields of applied science investigating the physics of the advanced materials for future applications. Other areas covered: Experimental and theoretical aspects of advanced materials and devices dealing with synthesis or structural chemistry, physical and electronic properties, photonics, engineering applications, and uniquely pertinent measurement or analytical techniques. Current Applied Physics, published since 2001, covers physics, chemistry and materials science, including bio-materials, with their engineering aspects. It is a truly interdisciplinary journal opening a forum for scientists of all related fields, a unique point of the journal discriminating it from other worldwide and/or Pacific Rim applied physics journals. Regular research papers, letters and review articles with contents meeting the scope of the journal will be considered for publication after peer review. The Journal is owned by the Korean Physical Society.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信