Nanocomposites have attracted great attention due to their outstanding properties compared to bulk materials for many applications in various fields. However, their computational studies for property exploration are still at a stage of infancy. So far very few studies have been attempted to study the quantum chemical parameters of nanocomposites. This article, reports the density […]
The electronic,thermoelectricand optical properties of bulk and nanolayers chalcogenides, specifically XTe (X = Si, Ge, Sn, and Pb) and PbY (Y = O, S, Se, and Te), have been investigated using density functional theory (DFT) with the GGA-PBE functional and semiclassical Boltzmann theory via Quantum ESPRESSO and BoltzTraP codes. The results of the electronic band […]
