What is it about?
In this paper, the structural, electronic, elastic, and optical of bulk compound are theoretically investigated with advanced density functional theory (DFT). This work is inspired by one of my colleagues who did his/her PhD thesis in ZnO bulk semiconductors back in Manchester.
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Why is it important?
The electronic (Kohn-Sham band structure, partial density of states), optical and mechanical properties of the stables were obtained with (ab. initio semi-local) GGA-PBE and the (empirical non-local) hybrid HSE06 exchange-correlation functionals. In particular, the bulk crystal exhibits a direct bandgap of 2.579 eV, are potentially useful for optoelectronic applications. Surprisingly, our theoretical calculations can predict a brittle character for this honeycomb-like Zinc-Sulphide compound. We have also extended our work, in providing an explanation of a phase transition from bulk to two-dimensional material using phonon plots.
Perspectives
One can speculate that a combination of these materials could be used to produce optoelectronic devices covering the range for Vacuum UV wavelengths (For example, VUV plasma diagnostics, where the laser-induced plasma emits VUV radiation, analyzing the radiation will give access to the information of the plasma parameters directly such as density and temperature of electrons).
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Electronic, optical, elastic, mechanical and vibrational properties of hexagonal h-ZnS with density functional theory, Computational Condensed Matter, September 2021, Elsevier,
DOI: 10.1016/j.cocom.2021.e00572.
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