Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles
| Autor: | Chengbao Yao, Hang Yin, Junli Chen, Lina Bai, Xiaojie Liu, Yin Wang, Hua Li, Haitao Yin |
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| Rok vydání: | 2019 |
| Předmět: |
010302 applied physics
Materials science heterojunction Condensed matter physics Band gap band offset first principles Heterojunction semiconductor alloy 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Band offset Ternary alloy band gap Lattice (order) 0103 physical sciences lcsh:TA401-492 Semiconductor alloys lcsh:Materials of engineering and construction. Mechanics of materials General Materials Science 0210 nano-technology Wurtzite crystal structure |
| Zdroj: | Materials Research Letters, Vol 7, Iss 6, Pp 232-238 (2019) |
| ISSN: | 2166-3831 |
| DOI: | 10.1080/21663831.2019.1593253 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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