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Electronic and optical properties of MX 3 (M = Ti, Zr and Hf; X = S, Se) structures: A first principles insight
Author(s) -
Abdulsalam Mahmud,
Joubert Daniel P.
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552705
Subject(s) - band gap , electronic structure , dispersion (optics) , materials science , range (aeronautics) , absorption (acoustics) , van der waals force , absorption spectroscopy , optical spectra , electronic band structure , molecular physics , spectral line , optoelectronics , computational chemistry , chemistry , condensed matter physics , molecule , optics , physics , quantum mechanics , composite material
authoren Abstractauthoren The electronic and optical properties of semiconducting TiS 3 , HfS 3 , HfSe 3 , ZrS 3 , and ZrSe 3 with structure P2 1 /m have been investigated for the first time at the G 0 W 0 and BSE level of approximations, respectively. The structures were relaxed using PBE with the inclusion of van der Waal's correction terms to account for long‐range dispersion forces, which is a necessary ingredient in predicting an accurate description of structural properties of layered systems. In order to predict reasonable estimates of the electronic properties, MBJ, HSE06, and G 0 W 0 were used to calculate the fundamental band gaps of the structures and the Bethe–Salpeter equation (BSE) was solved to obtain an accurate description of the optical properties of the compounds. It is found that the compounds have G 0 W 0 band gaps between 0.58 to 2.17 eV. Their optical absorption spectra revealed that they start to absorb light in the range of 0.9–1.63 eV making them potential materials for third‐generation solar photovoltaic applications and possible photo‐catalysis applications.