Electronic, optical and thermoelectric behavior of KCuX (X = S, Se, Te) monolayers.

Abstract

In the past few decades, two-dimensional materials gained huge deliberation due to their outstanding electronic and heat transport properties. These materials have effective applications in many areas such as photodetectors, battery electrodes, thermoelectrics, etc. In this work, we have calculated structural, electronic, optical, and thermoelectric (TE) properties of KCuX (X = S, Se, Te) monolayers (MLs) with the help of first-principles-based calculations and semi-classical Boltzmann transport equation. The phonon dispersion calculations demonstrate the dynamical stability of the KCuX (X = S, Se, Te) MLs. Our results show that the MLs of KCuX (X = S, Se, Te) are semiconductors with band gaps of 0.193 eV, 0.26 eV, and 1.001 eV respectively, and therefore they are suitable for photovoltaic applications. The optical analysis illustrates that the maximum absorption peaks of the KCuX (X = S, Se, Te) MLs are located in the visible and ultraviolet regions, which may serve as a promising candidate for designing advanced optoelectronic devices. Furthermore, thermoelectric properties of the KCuS and KCuSe MLs, including Seebeck coefficient, electrical conductivity, electronic thermal conductivity, power factor and figure of merit are calculated at different temperatures of 300 K, 600 K, and 800 K. Additionally, we also focus on the analysis of Grüneisen parameter and various scattering rates to further explain their ultra-low thermal conductivity. Our results show that KCuS and KCuSe possess ultra-low lattice thermal conductivity value of 0.15Wm-1K-1and 0.06Wm-1K-1respectively, which is lower than those of recently reported KAgSe (0.26Wm-1K-1at 300 K) and TlCuSe (0.44Wm-1K-1at 300 K), indicating towards the large value of ZT. These materials are found to possess desirable thermoelectric and optical properties, making them suitable candidates for efficient thermoelectric and optoelectronic device applications.