Computational Screening of 2D Cs2O for photocatalysis and thermoelectric properties

Abstract

The escalation of global energy demand driven from many factors, leading to dwindling of non-renewable resources and pollution. To mitigate these problems, the thermoelectric systems and photocatalytic hydrogen production are viable solution. The thermoelectric and photocatalytic properties of 1T-Cs₂O was investigated theoretically. The physical properties of 1T-Cs₂O, WIEN2k software grounded on density functional theory (DFT) is utilized to investigate. Exchange correlation methods, including GGA and hybrid functionals, were implemented to investigate electronic properties, unveiling that 1T-Cs₂O is an indirect semiconductor with bandgap values of 0.73 and 1.56 eV, respectively. The dynamical and thermal stability was investigated utilizing the phonon distribution analysis and AIMD calculations. The elastic constants and elastic moduli were calculated. Optical studies revealed that 1T-Cs₂O shows a moderate absorption before 10 eV and high absorption after 10 eV. Furthermore, 1T-Cs₂O showcased as a potential candidate for thermoelectric systems, at 450 K demonstrating a figure of merit (ZT) of 0.85. The effective masses, relative ratio and the carrier mobilities of charge carriers were assessed. The mobility of the holes and electrons was determined to be 74.72 ${\text{cm}}^2{V}^{-1}{s}^{-1}$ and 348.50 ${\text{cm}}^2{V}^{-1}{s}^{-1}$, respectively. The lattice parameter of 1T-Cs₂O is less than the calculated bohr radius and confirms it as Mott-Wannier type semiconductor. 1T-Cs2OThe photocatalytic studies revealed that the 1T-Cs₂O is a potential candidate for producing utilizing water splitting.