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

doi:10.1088/1674-1056/22/10/107103

Abstract The structural, energetic, and electronic properties of lattice highly mismatched ZnY_1-xO_x (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.

Keywords: intermediate band (IB) electronic band structure optical properties electronegativity

Received: 25 February 2013
Revised: 31 March 2013
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	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)

Fund: 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).

Corresponding Authors: Wu Kong-Ping, Gu Shu-Lin
E-mail: kpwu@aust.edu.cn;slgu@nju.edu.cn

Cite this article:

Wu Kong-Ping (吴孔平), Gu Shu-Lin (顾书林), Ye Jian-Dong (叶建东), Tang Kun (汤琨), Zhu Shun-Ming (朱顺明), Zhou Meng-Ran (周孟然), Huang You-Rui (黄友锐), Zhang Rong (张荣), Zheng You-Dou (郑有炓) Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY_1-xO_x (Y=S, Se, Te) semiconductors by first-principles calculations 2013 Chin. Phys. B 22 107103

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

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Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY_1-xO_x (Y=S, Se, Te) semiconductors by first-principles calculations