中国物理B ›› 2013, Vol. 22 ›› Issue (10): 107103-107103.doi: 10.1088/1674-1056/22/10/107103

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

Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY1-xOx (Y=S, Se, Te) semiconductors by first-principles calculations

吴孔平a b, 顾书林b, 叶建东b, 汤琨c, 朱顺明b, 周孟然a, 黄友锐a, 张荣b, 郑有炓b   

  1. a School of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan 232001, China;
    b Nanjing National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China;
    c Data Storage Institute, A*STAR, Singapore 117608, Singapore
  • 收稿日期:2013-02-25 修回日期:2013-03-31 出版日期:2013-08-30 发布日期:2013-08-30
  • 基金资助:
    Project supported by the State Key Program for Basic Research of China (Grant No. 2011CB302003), the Project of High Technology Research and Development Program of China (Grant No. 2007AA03Z404), the National Natural Science Foundation of China (Grant Nos. 60990312, 61274058, 61025020, and 61073101), and the Natural Science Foundation of Anhui Province, China (Grant No. 1208085QF116).

Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY1-xOx (Y=S, Se, Te) semiconductors by first-principles calculations

Wu Kong-Ping (吴孔平)a b, Gu Shu-Lin (顾书林)b, Ye Jian-Dong (叶建东)b, Tang Kun (汤琨)c, Zhu Shun-Ming (朱顺明)b, Zhou Meng-Ran (周孟然)a, Huang You-Rui (黄友锐)a, Zhang Rong (张荣)b, Zheng You-Dou (郑有炓)b   

  1. a School of Electrical and Information Engineering, Anhui University of Science and Technology, Huainan 232001, China;
    b Nanjing National Laboratory of Microstructures, School of Electronic Science and Engineering, Nanjing University, Nanjing 210093, China;
    c Data Storage Institute, A*STAR, Singapore 117608, Singapore
  • Received:2013-02-25 Revised:2013-03-31 Online:2013-08-30 Published:2013-08-30
  • Contact: Wu Kong-Ping, Gu Shu-Lin E-mail:kpwu@aust.edu.cn;slgu@nju.edu.cn
  • Supported by:
    Project supported by the State Key Program for Basic Research of China (Grant No. 2011CB302003), the Project of High Technology Research and Development Program of China (Grant No. 2007AA03Z404), the National Natural Science Foundation of China (Grant Nos. 60990312, 61274058, 61025020, and 61073101), and the Natural Science Foundation of Anhui Province, China (Grant No. 1208085QF116).

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摘要： The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx (Y=S, Se, Te) ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY (Y=S, Se, Te) at octahedral sites in a semiconductor by the calculations of density of states (DOS), leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands (IBs) in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.

关键词: intermediate band (IB), electronic band structure, optical properties, electronegativity

Abstract: The structural, energetic, and electronic properties of lattice highly mismatched ZnY1-xOx (Y=S, Se, Te) ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY (Y=S, Se, Te) at octahedral sites in a semiconductor by the calculations of density of states (DOS), leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands (IBs) in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.

Key words: intermediate band (IB), electronic band structure, optical properties, electronegativity

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

  • 71.20.-b
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)) 74.25.Gz (Optical properties)