Study on the electronic structures and energy band properties of Al-doped β-Ga2O3

被引：0
作者：
Zheng, Shu-Wen [1 ]
Fan, Guang-Han [1 ]
Pi, Hui [1 ]
机构：
[1] Laboratory of Nanophotonic Functional Materials and Devices, Institute of Opto-electronic Materials and Technology, South China Normal University
来源：
Gongneng Cailiao/Journal of Functional Materials | 2014年 / 45卷 / 12期
关键词：
Al-doped; Electronic structure; Energy band properties; First-principles;
D O I：
10.3969/j.issn.1001-9731.2014.12.020
中图分类号：
TG146.2+1 [铝]; TF821 [铝];
学科分类号：
摘要：
First-principles plan-wave pseudopotential method was used to calculate the optimized parameters, electron density of states and energy band properties of Ga2-xAlxO3(x=0, 0.5, 1, 1.5, 2) alloys by doping Al into β-Ga2O3. It was found that β-Ga2-xAlxO3 was indirect wide-bandgap material, the bowing parameter was 0.452 eV for direct bandgap and 0.373 eV for indirect bandgap. The bandgap of β-Ga2-xAlxO3 was determined by O2p state of valence band maximum and Ga4s state of conduction band minimum. When the increase in Al concentration of Ga2-xAlxO3, the volumes decreased, the total energies and the bandgap increased, which was consistent with the experimental results.
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收藏
页码：12102 / 12107
页数：5
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