Correlation between electronic structure and energy band in Eu-doped CuInTe2 semiconductor compound with chalcopyrite structure

doi:10.1088/1674-1056/26/10/103101

Abstract The Eu-doped Cu(In, Eu)Te₂ semiconductors with chalcopyrite structures are promising materials for their applications in the absorption layer for thin-film solar cells due to their wider band-gaps and better optical properties than those of CuInTe₂. In this paper, the Eu-doped CuInTe₂ (CuIn_1-xEu_xTe₂, x=0, 0.1, 0.2, 0.3) are studied systemically based on the empirical electron theory (EET). The studies cover crystal structures, bonding regularities, cohesive energies, energy levels, and valence electron structures. The theoretical values fit the experimental results very well. The physical mechanism of a broadened band-gap induced by Eu doping into CuInTe₂ is the transitions between different hybridization energy levels induced by electron hopping between s and d orbitals and the transformations from the lattice electrons to valence electrons for Cu and In ions. The research results reveal that the photovoltaic effect induces the increase of lattice electrons of In and causes the electric resistivity to decrease. The Eu doping into CuInTe₂ mainly influences the transition between different hybridization energy levels for Cu atoms, which shows that the 3d electron numbers of Cu atoms change before and after Eu doping. In single phase CuIn_1-xEu_xTe₂, the number of valence electrons changes regularly with increasing Eu content, and the calculated band gap E_g also increases, which implies that the optical properties of Eu-doped CuIn_1-xEu_xTe₂ are improved.

Keywords: CuIn_1-xEu_xTe₂ EET solar cells valence electronic structures band gap

Received: 05 April 2017
Revised: 15 June 2017
Accepted manuscript online:

PACS:	31.15.bu	(Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.))
	88.40.jn	(Thin film Cu-based I-III-VI2 solar cells)
	88.40.H-	(Solar cells (photovoltaics))
	42.70.Nq	(Other nonlinear optical materials; photorefractive and semiconductor materials)

Fund: Project supported by the National Natural Science Foundation of China (Grant No.1 1274110).

Corresponding Authors: Yong-Quan Guo
E-mail: yqguo@ncepu.edu.cn

Cite this article:

Tai Wang(王泰), Yong-Quan Guo(郭永权), Shuai Li(李帅) Correlation between electronic structure and energy band in Eu-doped CuInTe₂ semiconductor compound with chalcopyrite structure 2017 Chin. Phys. B 26 103101

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Correlation between electronic structure and energy band in Eu-doped CuInTe2 semiconductor compound with chalcopyrite structure

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Correlation between electronic structure and energy band in Eu-doped CuInTe₂ semiconductor compound with chalcopyrite structure