Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles
Using first-principles approach, we calculated the band gaps of wurtzite $ {\rm Be}_{1-x} $ Cd $ _x{\rm O} $ ternary alloy and the band offset of the lattice matched $ {\rm ZnO}/{\rm Be}_{0.44}{\rm Cd}_{0.56}{\rm O}[1\,1\,\overline {2}\,0] $ heterojunction, where the modified Becke–Johnson semi-loca...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2019-06-01
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| Series: | Materials Research Letters |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/21663831.2019.1593253 |
| _version_ | 1811223478405169152 |
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| author | Xiaojie Liu Junli Chen Hang Yin Lina Bai Chengbao Yao Hua Li Haitao Yin Yin Wang |
| author_facet | Xiaojie Liu Junli Chen Hang Yin Lina Bai Chengbao Yao Hua Li Haitao Yin Yin Wang |
| author_sort | Xiaojie Liu |
| collection | DOAJ |
| description | Using first-principles approach, we calculated the band gaps of wurtzite $ {\rm Be}_{1-x} $ Cd $ _x{\rm O} $ ternary alloy and the band offset of the lattice matched $ {\rm ZnO}/{\rm Be}_{0.44}{\rm Cd}_{0.56}{\rm O}[1\,1\,\overline {2}\,0] $ heterojunction, where the modified Becke–Johnson semi-local exchange was used to determine the band gap and the coherent potential approximation was applied to deal with doping effect in disordered alloys. The $ {\rm ZnO}/{\rm Be}_{0.44}{\rm Cd}_{0.56}{\rm O} $ heterojunction was determined to have a type II band alignment, with valence and conduction band offset being 0.28 and 0.50 eV, respectively. The calculation approach and procedure demonstrated here can be used to predict the band offset of more lattice matched semiconductor heterojunctions. |
| first_indexed | 2024-04-12T08:33:30Z |
| format | Article |
| id | doaj.art-f1b7159feb1a4be5817400ee412d30b6 |
| institution | Directory Open Access Journal |
| issn | 2166-3831 |
| language | English |
| last_indexed | 2024-04-12T08:33:30Z |
| publishDate | 2019-06-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Materials Research Letters |
| spelling | doaj.art-f1b7159feb1a4be5817400ee412d30b62022-12-22T03:40:07ZengTaylor & Francis GroupMaterials Research Letters2166-38312019-06-017623223810.1080/21663831.2019.15932531593253Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principlesXiaojie Liu0Junli Chen1Hang Yin2Lina Bai3Chengbao Yao4Hua Li5Haitao Yin6Yin Wang7Harbin Normal UniversityHarbin Normal UniversityHarbin Institute of TechnologyHarbin Normal UniversityHarbin Normal UniversityHarbin Normal UniversityHarbin Normal UniversityThe University of Hong KongUsing first-principles approach, we calculated the band gaps of wurtzite $ {\rm Be}_{1-x} $ Cd $ _x{\rm O} $ ternary alloy and the band offset of the lattice matched $ {\rm ZnO}/{\rm Be}_{0.44}{\rm Cd}_{0.56}{\rm O}[1\,1\,\overline {2}\,0] $ heterojunction, where the modified Becke–Johnson semi-local exchange was used to determine the band gap and the coherent potential approximation was applied to deal with doping effect in disordered alloys. The $ {\rm ZnO}/{\rm Be}_{0.44}{\rm Cd}_{0.56}{\rm O} $ heterojunction was determined to have a type II band alignment, with valence and conduction band offset being 0.28 and 0.50 eV, respectively. The calculation approach and procedure demonstrated here can be used to predict the band offset of more lattice matched semiconductor heterojunctions.http://dx.doi.org/10.1080/21663831.2019.1593253band offsetband gapheterojunctionfirst principlessemiconductor alloy |
| spellingShingle | Xiaojie Liu Junli Chen Hang Yin Lina Bai Chengbao Yao Hua Li Haitao Yin Yin Wang Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles Materials Research Letters band offset band gap heterojunction first principles semiconductor alloy |
| title | Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles |
| title_full | Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles |
| title_fullStr | Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles |
| title_full_unstemmed | Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles |
| title_short | Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles |
| title_sort | predicting band offset of lattice matched zno and becdo heterojunction from first principles |
| topic | band offset band gap heterojunction first principles semiconductor alloy |
| url | http://dx.doi.org/10.1080/21663831.2019.1593253 |
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