A DFT Study of Two New Hypothetic Brucite-Like Structures: Mg(XH)2 (X = S, Se)

R. Baghdad Physics Department, Matter Sciences Faculty, Ibn Khaldoun University of Tiaret, Algeria

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Guided by the potential applicability of multifunctional magnesium hydroxide in various technological and medical applications, the present work consists of studying the physical properties of the brucite Mg(OH)2 and the prediction of two new hypothetic brucite-like materials, referred to as Mg(SH)2 and Mg(SeH)2. According to our results, both Mg(SH)2 and Mg(SeH)2 have very good chemical, mechanical, and dynamic stability, which promotes the possibility of their synthesis. In addition, we observed a clear correction of the band gap that fits well with experimental results from the literature. Moreover, the value of the gap decreases by substituting the atoms of oxygen with those of sulphur and selenium. Both tested materials also exhibit crystalline anisotropy, high transparency in the visible range, and high absorption and significant photoconductivity in the ultraviolet spectral region, suggesting their potential use in solar cells as buffer layer and a variety of technological applications.

DOI:10.12693/APhysPolA.147.98 topics: brucite, 2D materials, transparent semiconductors