Optical and thermoelectric properties of new Janus ZnMN (M = Ge, Sn, Si and N = S, Se, Te) monolayers: a first-principles study.

Thermoelectric materials have received great interest because they directly tap into the vast reserves of currently underused thermal energy, in an environmentally friendly manner. In this work, we investigated the electronic, optical and thermoelectric properties of novel ZnMN (M = Ge, Sn, Si and N = S, Se, Te) monolayers by performing density functional theory calculations. The dynamic and thermal stabilities of ZnMN (M = Ge, Sn, Si and N = S, Se, Te) monolayers were confirmed by their phonon band structures and molecular dynamics (AIMD) simulations, which showed that all the studied monolayers are stable.

First-principles study of the electronic structures and optical and photocatalytic performances of van der Waals heterostructures of SiS, P and SiC monolayers.

Designing van der Waals (vdW) heterostructures of two-dimensional materials is an efficient way to realize amazing properties as well as open up opportunities for applications in solar energy conversion, nanoelectronic and optoelectronic devices. The electronic structures and optical and photocatalytic properties of SiS, P and SiC van der Waals (vdW) heterostructures are investigated by (hybrid) first-principles calculations. Both binding energy and thermal stability spectra calculations confirm the stability of these heterostructures.

Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti, Zr, Hf: Y = S, Se) monolayers.

Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated. BlueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers are indirect bandgap semiconductors. A tensile strain of 8(10)% leads to TiSeO(ZrSeO) monolayers transitioning to a direct bandgap of 1.