Theoretical prediction of electronic, transport, optical, and thermoelectric properties of Janus monolayers In2XO ( X=S,Se,

Computational insights into structural, electronic, and optical properties of Janus GeSO monolayer

“…33,34 Particularly, oxygenation of TMDs or monochalcogenides can create the O-based Janus structures, which have been theoretically demonstrated to display various novel physical properties. [35][36][37] In this study, we investigate the structural, electronic, and optical properties of Janus GeSO monolayer by using the density functional theory. First, we will evaluate the relaxed structure of the GeSO monolayer and its dynamical and mechanical stabilities.…”

Electron, phonon and thermoelectric properties of Cu7PS6 crystal calculated at DFT level

“…The most important electronic characteristics of a crystal for their thermoelectric and photovoltaic applications are the bandgap E g , the effective electron mass m * , the carrier relaxation time τ, Seebeck coefficient α, and the coefficients of electric (σ) and thermal (κ) conductivities 8 . The ability to determine these characteristics for certain material compositions by using the theoretical methods is promising for the prediction of the main thermoelectric and photovoltaic characteristics (without having them synthesize) and evaluation of their possible practical applications.…”

Theoretical prediction of structural, mechanical, and electronic properties of Janus GeSnX2 (X = S, Se, Te) single-layers

“…A series of Janus based on 2D structures have been investigated, from Janus dichalcogenides 27,28 to Janus monochalcogenides. [29][30][31][32] Along with that trend, Janus group IV chalcogenides, such as Ge 2 SSe, Sn 2 SeTe 33 or GeSSe and SnSSe 34 has also been studied very recently. It was found that many new physical properties were found in Janus structures due to the breaking of the mirror symmetry structure.…”