First-principles studies on the electronic and optical properties of Fe-doped potassium dihydrogen phosphate crystal

被引：18

作者：

Liu, Yongqiang ^{[1
]}

Li, Xiangcao ^{[1
]}

Wu, Jian ^{[1
]}

Liu, Baoan ^{[1
]}

Geng, Dongsheng ^{[1
]}

Zhang, Yanning ^{[2
]}

机构：

[1] Univ Sci & Technol Beijing, Sch Math & Phys, Ctr Green Innovat, Beijing 100083, Peoples R China

[2] Univ Elect Sci & Technol China, Sch Energy Sci & Engn, Chengdu 611731, Sichuan, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2018年 / 143卷

基金：

中国博士后科学基金;

关键词：

Defect KDP crystal; Electronic structure; Optical properties; First-principles study; TOTAL-ENERGY CALCULATIONS; LASER DAMAGE;

D O I：

10.1016/j.commatsci.2017.11.035

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, we performed first-principles calculations on the electronic structure and optical properties of the perfect and Fe-doped potassium dihydrogen phosphate (KDP). The partial substitution of P in perfect KDP with Fe (Fe-KDP) induced defect states in the band gap of Fe-KDP, narrowing its band gap to 3.8 eV (the corresponding optical absorption wavelength is 355 nm). We also see the impurity peaks induced by the Fe-doped point defects in dielectric function, absorb spectrum, L(omega), k(omega) and R(omega) curves. All of the results can provide the good basis for deeply understanding the optical properties of the KDP crystal. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：398 / 402

页数：5

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