Abstract
We have carried out first-principles calculations on structural, electronic, carrier mobility and thermal transport properties of monolayer SrFBr. The dynamic, energetic, mechanical and thermodynamic stability of monolayer SrFBr is all confirmed. It is found that the monolayer SrFBr processes a direct bandgap of 5.23 eV (6.41 eV) obtained by PBE (HSE06), larger than many other 2D materials, and the wide bandgap of monolayer SrFBr can be regulated effectively by strain conditions. Along x and y directions, carrier mobility exhibited a maximum of 471 cm2 V−1· s−1. The lattice thermal conductivity obtained is 1.20 W m−1 K−1 at room temperature, which is lower than many other 2D materials. Additionally, we also obtain the related thermal properties, including group velocity, scattering rates, Grüneisen parameter and the volume of phase space, to explore the reason of the low thermal conductivity.
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