Bandgaps in the deep ultraviolet borate crystals: Prediction and improvement

被引：53

作者：

He, Ran ^{[1
,2
]}

Huang, Hongwei ^{[3
]}

Kang, Lei ^{[1
,2
]}

Yao, Wenjiao ^{[1
,2
]}

Jiang, Xingxing ^{[1
,2
]}

Lin, Zheshuai ^{[1
]}

Qin, Jingui ^{[4
]}

Chen, Chuangtian ^{[1
]}

机构：

[1] Chinese Acad Sci, Tech Inst Phys & Chem, Beijing Ctr Crystal R&D, Key Lab Funct Crystals & Laser Technol, Beijing 100190, Peoples R China

[2] Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China

[3] China Univ Geosci, Sch Mat Sci & Technol, Beijing 100083, Peoples R China

[4] Wuhan Univ, Dept Chem, Wuhan 430072, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2013年 / 102卷 / 23期

基金：

中国国家自然科学基金;

关键词：

NONLINEAR-OPTICAL CRYSTAL; DENSITY-FUNCTIONAL THEORY; EXACT EXCHANGE; GROWTH; BA2BE2B2O7; DESIGN;

D O I：

10.1063/1.4809949

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We identify the microscopic structural origins determining the bandgaps in the deep-ultraviolet borates, and propose an efficient method for the prediction of their bandgaps. This method considers only the chemical bond lengths around oxygen atoms and achieves the very high precision with the relative error <5% typically. Its validity is verified by the first-principles studies, which reveal the strong dependence of bandgaps on the coordination environment around oxygen atoms. Our studies have great implications on the search and design of optoelectronic functional materials with large bandgap. (C) 2013 AIP Publishing LLC.

引用

页数：4

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