Experimental analysis demonstrates promising thermal conductivity and stability in 2D CaSiO3 monolayer, suggesting potential thermoelectric applications.
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) CaSiO3 monolayer by CALYPSO structural prediction method and first-principles calculations. A new CaSiO3 monolayer with P4BM symmetry is uncovered. Our calculations revealed that this 2D CaSiO3 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/mK 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 CaSiO3 monolayer.
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wang et al. (2025) studied this question.
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