First-principles study of structural, electronic, and thermal conductivity properties of monolayer SrFBr. (June 2021)

• Record Type: Journal Article
• Authors: Tan, Jing; Hao, Qi-Dong; Zeng, Zhao-Yi; Chen, Xiang-Rong; Geng, Hua-Yun
• Is Part Of: Journal of physics and chemistry of solids. Volume 153(2021)
• Publication Date: 2021-06
• Subjects: SrFBr monolayer -- Wide bandgap -- Electronic properties -- Thermal conductivity -- First-principles calculations; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2021.109956
• Languages: English
• ISSNs: 0022-3697

Abstract

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 cm 2 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. Highlights: The monolayer SrFBr processes a direct bandgap, and has the low thermal conductivity. The wide bandgap of monolayer SrFBr can be regulated effectively by strain conditions. The lattice thermal conductivity obtained at 300 K is lower than many other 2D materials.