[18p-PA5-1~22] 6.4 Thin films and New materials

▲ [18p-PA5-13] Density-Functional-Theory Analysis of Electron-Phonon Interaction in 2D/3D α-MoO₃

〇(M2)Ling Zhou¹, Emi Minamitani², Satoshi Watanabe¹ (1.School of Eng. UTokyo, 2.Inst. Mol. Sci)

Keywords:Electron-Phonon interaction, mobility

α-MoO₃, a layered wide-gap semiconductor, has attracted considerable attention for a long time because of its potential in many applications, from sensors to catalysts. Recently, two-dimensional (2D) α-MoO₃ has also been synthesized, showing high mobility and high permittivity, which is suitable for the application in field effect transistors.The carrier transport in α-MoO₃ is underpinned by electron-phonon interaction. Therefore, investigation of electron-phonon interaction in this material is high demand in order to improve their transport properties. Here, we focus on the electron-phonon coupling calculation by density functional theory (DFT) to evaluate phonon-limited mobilities of bulk (3D) and 2D α-MoO₃ based on the Boltzmann transport equation.