Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles

Xiaojie Liu; Junli Chen; Hang Yin; Lina Bai; Chengbao Yao; Hua Li; Haitao Yin; Yin Wang

doi:10.1080/21663831.2019.1593253

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Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles

Original Report | 更新时间：2026-08-19

- Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles
- Materials Research Letters Vol. 7, Issue 6, Pages: 232-238(2019)
- 作者机构：
  
  1. Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education School of Physics and Electronic Engineering Harbin Normal University
  2. School of Electronics and Information Engineering Harbin Institute of Technology
  3. Key Laboratory for Photonic and Electronic Bandgap Materials of Ministry of Education School of Physics and Electronic Engineering Harbin Normal University Harbin People's Republic of China
  4. Department of Physics and the Center of Theoretical and Computational Physics The University of Hong Kong
  5. Department of Physics and the Center of Theoretical and Computational Physics The University of Hong Kong Hong Kong SAR People's Republic of China
  6. Department of Physics and International Centre for Quantum and Molecular Structures Shanghai University
- 作者简介：
- 基金信息：
- DOI：10.1080/21663831.2019.1593253
  CLC：
- Online First：26 March 2019，
  
  Published：2019
- 稿件说明：
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Xiaojie Liu, Junli Chen, Hang Yin, et al. Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles[J]. Materials Research Letters, 2019, 7(6): 232-238.
DOI：

Xiaojie Liu, Junli Chen, Hang Yin, et al. Predicting band offset of lattice matched ZnO and BeCdO heterojunction from first principles[J]. Materials Research Letters, 2019, 7(6): 232-238. DOI： 10.1080/21663831.2019.1593253.

摘要

Abstract

BSTRACTUsing first-principles approach

we calculated the band gaps of

wurtzite

Be1−

𝑥

⁢O ternary alloy and the band offset of the

lattice matched

ZnO/Be0.44⁢Cd0.56⁢O⁡[11¯20

]

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 ZnO/Be0.44Cd0.56O 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.

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