{"title":"Accurate and efficient electronic structure calculations of semiconductor heterostructures using GGA-1/2 formalism","authors":"","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":null,"pages":null},"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.
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.