Modulation of electronic and optical properties by surface vacancies in low-dimensional β-Ga2O3

被引：22

作者：

Wei, Yidan ^{[1
,2
]}

Liu, Chaoming ^{[1
,3
]}

Zhang, Yanqing ^{[3
]}

Qi, Chunhua ^{[3
]}

Li, Heyi ^{[1
]}

Wang, Tianqi ^{[3
,4
]}

Ma, Guoliang ^{[3
]}

Liu, Yong ^{[1
]}

Dong, Shangli ^{[1
]}

Huo, Mingxue ^{[3
]}

机构：

[1] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Heilongjiang, Peoples R China

[2] Helmholtz Zentrum Dresden Rossendorf, Inst Ion Beam Phys & Mat Res, D-01328 Dresden, Germany

[3] Harbin Inst Technol, Res Ctr Basic Space Sci, Harbin 150001, Heilongjiang, Peoples R China

[4] Chinses Acad Sci, Inst Microelect, Beijing 100029, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2019年 / 21卷 / 27期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; SINGLE-CRYSTAL; SEMICONDUCTORS;

D O I：

10.1039/c9cp02196e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Calculations using the Heyd-Scuseria-Ernzerhof screened hybrid functional reveal the detailed influence that surface vacancies have on the electronic and optical properties of low-dimensional (LD) beta-Ga2O3. Vacancies manifest subtle changes to the electronic characteristics as oxygen states predominate the valence band at the surface. Dielectric functions at the surface are found to increase with vacancies and defects. A broad impact on optical properties, such as absorption coefficients, reflectivity, refractive indices, and electron loss, is seen with increased vacancy defects. Both visible and infrared regions show direct correlation with vacancies while there is a marked decrease in the deep ultraviolet (UV) region. These calculations on the beta-Ga2O3 model system may guide the rational design of two-dimensional optical devices with minimized van der Waals forces.

引用

页码：14745 / 14752

页数：8

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