The shape of energy dispersions near the band-edges plays a decisive role in the transport properties, especially the carrier mobility, of semiconductors. In this work, we design and investigate the γ phase of tin monoxide and monochalcogenides γ-SnX (X = O, S, Se, and Te) through first-principles simulations. γ-SnX is found to be dynamically stable with phonon dispersions containing only positive phonon frequencies.
View Article and Find Full Text PDFIn this paper, detailed investigations of the electronic and optical properties of a Janus SnSSe monolayer under a biaxial strain and electric field using ab initio methods are presented. Our calculations indicate that the Janus SnSSe monolayer is a semiconductor with an indirect band gap larger/lower than that of the SnSe/SnS monolayer. To obtain accurate estimates of the band gap, both Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals have been used and the effect of spin-orbit coupling has also been included.
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