Structural stability and thermal transport properties of CaSiO3 monolayer

Abstract Thermoelectric materials exhibit significant potential for efficiently converting temperature differentials into electrical energy. Recent advancements in material science and nanotechnology continue to drive improvements in thermoelectric performance and broaden their range of applications. Here, we carry out extensive structure searches of two dimensional (2D) CaSiO 3 monolayer by CALYPSO structural prediction method and first-principles calculations. A new CaSiO 3 monolayer with P 4 bm symmetry is uncovered. Our calculations revealed that this 2D CaSiO 3 monolayer is a semiconductor with band gap of 3.36 eV. It exhibits robust structural stability, low thermal conductivity as well as excellent strain modulation properties. Moreover, under compressed strain, the thermal conductivity is as low as 0.74 W (m·K) −1 at 1000 K, which result in a high figure of merit (ZT) value of 1.21, suggesting its potential applications in both thermoelectric and thermal insulation materials. These findings offer important insights for understanding the potential mechanisms of the structural stability and thermal transport properties of CaSiO 3 monolayer.