Motivated by the synthesized Cu 4 Ti Se 4 with ultralow room-temperature thermal
conductivity [Angew. Chem., Int. Ed. 60, 9106 (2021)], we systematically investigate its …

Inspired by the groundbreaking discovery of the two-dimensional (2D) MoSSe materials, the
electronic, thermal, and thermoelectric properties of asymmetric Janus SnSSe and PbSSe …

Janus structure as novel two-dimensional materials has received great interest owing to
their novel properties. By using first-principles calculations, we investigated the electronic …

Recently, the 1T-SnSSe monolayer has attracted increasing attention in the thermoelectric
community on account of its low-cost and environmental friendliness. In this paper, the …

Abstract Recently, two-dimensional (2D) Janus MXY monolayers have received much
attention due to their novel properties induced by the antisymmetric structures. In this work …

Zintl-phase semiconductor materials with low intrinsic lattice thermal conductivity have been
the target of study for thermoelectric (TE) applications. Herein, we report Zintl-phase TiNiSi …

We report the excitonic effects in the 1T and 1O T phases of PdS 2, PdSe 2, and PdSSe
monolayers. Using fully relativistic norm-conserving non-local PBE pseudopotentials and …

Low lattice thermal conductivity is crucial to obtain an excellent thermoelectric figure of merit
(ZT) in thermoelectric (TE) materials. Herein, we study the phonon transport properties of two …

Calculating the thermal conductivity of heterostructures with multiple layers presents a
significant challenge for state-of-the-art ab initio methods. In this study we introduce an …

By employing state-of-the-art density functional theory calculations, we have investigated the
effect of compressive and tensile strain on the electronic and transport properties of recently …