DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design

© 2020 Elsevier B.V. We calculated the band alignment among MgGeN2, ZnO and GaN compounds using density functional theory (DFT) calculations. The norm-conserving pseudopotentials approach was performed to determine the band gap of each compound. The band offsets at the interfaces of GaN/MgGeN2 and Z...

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Main Authors: Chaiyawat Kaewmeechai, Yongyut Laosiritaworn, Atchara Punya Jaroenjittichai
Format: Journal
Published: 2020
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/70355
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-703552020-10-14T08:48:36Z DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design Chaiyawat Kaewmeechai Yongyut Laosiritaworn Atchara Punya Jaroenjittichai Chemistry Materials Science Physics and Astronomy © 2020 Elsevier B.V. We calculated the band alignment among MgGeN2, ZnO and GaN compounds using density functional theory (DFT) calculations. The norm-conserving pseudopotentials approach was performed to determine the band gap of each compound. The band offsets at the interfaces of GaN/MgGeN2 and ZnO/MgGeN2 were calculated from the differences in the bulk band edges including the interfacial dipole-potentials. Moreover, the effect of strain was also investigated to govern the lattice mismatches between MgGeN2 and substrates (i.e. GaN and ZnO). We found that the band alignment of nonpolar heterojunctions is type-I for GaN/MgGeN2 and type-II for ZnO/MgGeN2 respectively. From these results, the band offsets of GaN/ZnO were extracted by using transitivity rule and confirmed with the direct calculation. Moreover, the polar band offsets shift from nonpolar ones and change the band alignment of ZnO/MgGeN2 with (Mg,Ge)-O interface to type-I. These calculated band alignments present the potential of using MgGeN2 in optoelectronic applications as an electron blocking layer for ZnO-based UV-LED and a quantum-well barrier for ZnO and GaN-based UV laser diode. 2020-10-14T08:28:17Z 2020-10-14T08:28:17Z 2020-12-15 Journal 01694332 2-s2.0-85089524625 10.1016/j.apsusc.2020.147503 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85089524625&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/70355
institution Chiang Mai University
building Chiang Mai University Library
continent Asia
country Thailand
Thailand
content_provider Chiang Mai University Library
collection CMU Intellectual Repository
topic Chemistry
Materials Science
Physics and Astronomy
spellingShingle Chemistry
Materials Science
Physics and Astronomy
Chaiyawat Kaewmeechai
Yongyut Laosiritaworn
Atchara Punya Jaroenjittichai
DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design
description © 2020 Elsevier B.V. We calculated the band alignment among MgGeN2, ZnO and GaN compounds using density functional theory (DFT) calculations. The norm-conserving pseudopotentials approach was performed to determine the band gap of each compound. The band offsets at the interfaces of GaN/MgGeN2 and ZnO/MgGeN2 were calculated from the differences in the bulk band edges including the interfacial dipole-potentials. Moreover, the effect of strain was also investigated to govern the lattice mismatches between MgGeN2 and substrates (i.e. GaN and ZnO). We found that the band alignment of nonpolar heterojunctions is type-I for GaN/MgGeN2 and type-II for ZnO/MgGeN2 respectively. From these results, the band offsets of GaN/ZnO were extracted by using transitivity rule and confirmed with the direct calculation. Moreover, the polar band offsets shift from nonpolar ones and change the band alignment of ZnO/MgGeN2 with (Mg,Ge)-O interface to type-I. These calculated band alignments present the potential of using MgGeN2 in optoelectronic applications as an electron blocking layer for ZnO-based UV-LED and a quantum-well barrier for ZnO and GaN-based UV laser diode.
format Journal
author Chaiyawat Kaewmeechai
Yongyut Laosiritaworn
Atchara Punya Jaroenjittichai
author_facet Chaiyawat Kaewmeechai
Yongyut Laosiritaworn
Atchara Punya Jaroenjittichai
author_sort Chaiyawat Kaewmeechai
title DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design
title_short DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design
title_full DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design
title_fullStr DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design
title_full_unstemmed DFT band alignment of polar and nonpolar GaN/MgGeN<inf>2</inf>, ZnO/MgGeN<inf>2</inf> and GaN/ZnO heterostructures for optoelectronic device design
title_sort dft band alignment of polar and nonpolar gan/mggen<inf>2</inf>, zno/mggen<inf>2</inf> and gan/zno heterostructures for optoelectronic device design
publishDate 2020
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85089524625&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/70355
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