Electronic structure and optical properties of MgxZn1-xS bulk crystal using first-principles calculations

doi:10.1088/1674-1056/23/10/107102

›› 2014, Vol. 23 ›› Issue (10): 107102-107102.doi: 10.1088/1674-1056/23/10/107102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations

余志强, 徐智谋, 武兴会

Wuhan National Laboratory for Optoelectronics, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China

收稿日期:2014-03-10 修回日期:2014-04-21 出版日期:2014-10-15 发布日期:2014-10-15
基金资助:
Projected supported by the National Natural Science Foundation of China (Grant Nos. 61076042 and 61474048).

Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations

Yu Zhi-Qiang (余志强), Xu Zhi-Mou (徐智谋), Wu Xing-Hui (武兴会)

Wuhan National Laboratory for Optoelectronics, School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan 430074, China

Received:2014-03-10 Revised:2014-04-21 Online:2014-10-15 Published:2014-10-15
Contact: Xu Zhi-Mou E-mail:xuzhimou@hust.edu.cn
About author:71.20.-b; 78.20.Ci
Supported by:
Projected supported by the National Natural Science Foundation of China (Grant Nos. 61076042 and 61474048).

摘要/Abstract

摘要： We perform the first-principles calculations within the framework of density functional theory to determine the electronic structure and optical properties of Mg_xZn_1-xS bulk crystal. The results indicate that the electronic structure and optical properties of Mg_xZn_1-xS bulk crystal are sensitive to the Mg impurity composition. In particular, the Mg_xZn_1-xS bulk crystal displays a direct band structure and the band gap increases from 2.05 eV to 2.91 eV with Mg dopant composition value x increasing from 0 to 0.024. The S 3p electrons dominate the top of valence band, while the Zn 4s electrons and Zn 3p electrons occupy the bottom of conduction band in Mg_xZn_1-xS bulk crystal. Moreover, the dielectric constant decreases and the optical absorption peak obviously has a blue shift. The calculated results provide important theoretical guidance for the applications of Mg_xZn_1-xS bulk crystal in optical detectors.

关键词: first-principles, Mg_xZn_1-xS, electronic structure, optical properties

Abstract: We perform the first-principles calculations within the framework of density functional theory to determine the electronic structure and optical properties of Mg_xZn_1-xS bulk crystal. The results indicate that the electronic structure and optical properties of Mg_xZn_1-xS bulk crystal are sensitive to the Mg impurity composition. In particular, the Mg_xZn_1-xS bulk crystal displays a direct band structure and the band gap increases from 2.05 eV to 2.91 eV with Mg dopant composition value x increasing from 0 to 0.024. The S 3p electrons dominate the top of valence band, while the Zn 4s electrons and Zn 3p electrons occupy the bottom of conduction band in Mg_xZn_1-xS bulk crystal. Moreover, the dielectric constant decreases and the optical absorption peak obviously has a blue shift. The calculated results provide important theoretical guidance for the applications of Mg_xZn_1-xS bulk crystal in optical detectors.

Key words: first-principles, Mg_xZn_1-xS, electronic structure, optical properties

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

余志强, 徐智谋, 武兴会. Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations[J]. , 2014, 23(10): 107102-107102.

Yu Zhi-Qiang (余志强), Xu Zhi-Mou (徐智谋), Wu Xing-Hui (武兴会). Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations[J]. Chin. Phys. B, 2014, 23(10): 107102-107102.

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Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations

Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations

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