Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods

Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods

Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyz...

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Bibliographic Details
Main Author: José C. Conesa
Format: Article
Language:English
Published: MDPI AG 2021-06-01
Series:Nanomaterials
Subjects:
band alignment
hybrid functional
vacuum
epitaxy
Online Access:https://www.mdpi.com/2079-4991/11/6/1581
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spelling doaj-905a7d2672a841528426c5b2c20dd49a2021-07-01T00:18:15ZengMDPI AGNanomaterials2079-49912021-06-01111581158110.3390/nano11061581Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two MethodsJosé C. Conesa0Instituto de Catálisis y Petroleoquímica, CSIC, 28049 Madrid, SpainTwo DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyzed in the present work. These methods are compared using several very different semiconductor pairs, and the conclusions about the advantages of each method are discussed. Overall, the alternating slabs method is recommended in those cases where epitaxial mismatch does not represent a significant problem.https://www.mdpi.com/2079-4991/11/6/1581band alignmenthybrid functionalvacuumepitaxy
collection DOAJ
language English
format Article
sources DOAJ
author José C. Conesa
spellingShingle José C. Conesa
Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
Nanomaterials
band alignment
hybrid functional
vacuum
epitaxy
author_facet José C. Conesa
author_sort José C. Conesa
title Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
title_short Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
title_full Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
title_fullStr Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
title_full_unstemmed Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
title_sort computing with dft band offsets at semiconductor interfaces: a comparison of two methods
publisher MDPI AG
series Nanomaterials
issn 2079-4991
publishDate 2021-06-01
description Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyzed in the present work. These methods are compared using several very different semiconductor pairs, and the conclusions about the advantages of each method are discussed. Overall, the alternating slabs method is recommended in those cases where epitaxial mismatch does not represent a significant problem.
topic band alignment
hybrid functional
vacuum
epitaxy
url https://www.mdpi.com/2079-4991/11/6/1581
work_keys_str_mv AT josecconesa computingwithdftbandoffsetsatsemiconductorinterfacesacomparisonoftwomethods
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