First-principles study of In mXn (X = Se, Te; m + n = 5 clusters: Structural, electronic, magnetic and spectral properties

Si-Ying Zhong; Shao-Yi Wu; Fu Zhang; Gui-Jun Chen; Xiao-Hong Chen

doi:10.1140/epjp/i2018-12036-8

EPJ

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2024 Impact factor 2.9

EPJ PLUS - Condensed Matter and Complex Systems

Eur. Phys. J. Plus (2018) 133: 208
https://doi.org/10.1140/epjp/i2018-12036-8

Regular Article

First-principles study of In _mX_n (X = Se, Te; m + n = 5 clusters: Structural, electronic, magnetic and spectral properties

Si-Ying Zhong¹^*, Shao-Yi Wu¹, Fu Zhang¹, Gui-Jun Chen¹ and Xiao-Hong Chen²

¹ Department of Applied Physics, School of Physics, University of Electronic Science and Technology of China, 610054, Chengdu, China
² School of Sciences and Research Center for Advanced Computation, Xihua University, 610039, Chengdu, China

^* e-mail: zhongsiying68@163.com

Received: 9 February 2018
Accepted: 26 April 2018
Published online: 1 June 2018

Abstract

Using the density functional theory (DFT) method, the geometrical structures of ${\rm In}_{m}X_{n}$ ( $X={\rm Se}$ , Te; $ m+n=5$ clusters are optimized, and their relative stability as well as electronic, magnetic and spectral properties are calculated. The ground state structures of ${\rm In}_{m}X_{n}$ clusters are found to be largely similar for $X={\rm Se}$ and Te, with the exception of ${\rm In}_{2}X_{3}$ . The energy gap exhibits the maximum for ${\rm In}_{2}{\rm Se}_{3}$ or ${\rm In}_{3}{\rm Te}_{2}$ . The electronic properties of ${\rm In}_{m}X_{n}$ clusters depend on their geometrical structures and, hence, on the value of m ; and ${\rm In}_{2}{\rm Se}_{3}$ shows a low vertical electron affinity (VEA) of about 1.60eV and a high vertical ionization potential (VIP) of about 9.33eV. The total magnetic moment is 1 or 0μ_B for the clusters with $m={\rm odd}$ (1, 3) or even (2, 4) , respectively. The local magnetic moments of X atoms amount to about 99.9% of the total magnetic moment, while those of In atoms are merely 0.1%. The IR and Raman spectra of ${\rm In}_{m}X_{n}$ clusters exhibit similarity for $X={\rm Se}$ and Te with an exception of ${\rm In}_{2}X_{3}$ . The energies of the strongest peaks of ${\rm In}_{m}{\rm Te}_{n}$ are largely smaller than the corresponding ${\rm In}_{m}{\rm Se}_{n}$ in both IR and Raman spectra. For UV-Vis spectra, the absorption peaks at 200-400nm for all clusters and 390–780 nm for m = 1 and 3 (except ${\rm In}_{3}{\rm Te}_{2}$ are likely to hint useful properties of UV and visible light absorption, respectively.