Optical properties for the oxygen vacancies in β-Ga2O3 based on first-principles calculations

被引：11

作者：

Yao, Juntao ^{[1
]}

Liu, Tingyu ^{[1
]}

Wang, Bingjia ^{[1
]}

机构：

[1] Univ Shanghai Sci & Technol, Coll Sci, 516 Jungong Rd, Shanghai 200093, Peoples R China

来源：

MATERIALS RESEARCH EXPRESS | 2019年 / 6卷 / 07期

关键词：

beta-Ga2O3; first-principles; FNV scheme; optical properties; oxygen vacancies;

D O I：

10.1088/2053-1591/ab17be

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a comprehensive study based on first-principles calculations for three different oxygen vacancies with three different charge states (0, + 1, + 2) in beta-Ga2O3. We adopt the well-known FNV correction scheme for the finite-size system and overcome the 'band-edge' problem by the hybrid functional (method purposed by Alkauskas). Since the luminescence band of beta-Ga2O3 still remain debatable and mysterious, we put our emphases on the optical properties of the oxygen vacancies and we find a new green luminescence (GL) band through theoretical calculation and attribute it to one of the three oxygen vacancies. Besides, optical absorption for all oxygen vacancies have peaks in UV region.

引用

页数：12

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