Excellent Thermoelectric Performance of 2D CuMN₂ (M = Sb, Bi; N = S, Se) at Room Temperature.

ABSTRACT: 2D copper-based semiconductors generally possess low lattice thermal conductivity due to their strong anharmonic scattering and quantum confinement effect, making them promising candidate materials in the field of high-performance thermoelectric devices. In this work, we proposed four 2D copper-based materials, namely CuSbS₂, CuSbSe₂, CuBiS₂, and CuBiSe₂. Based on the framework of density functional theory and Boltzmann transport equation, we revealed that the monolayers possess high stability and narrow band gaps of 0.57~1.10 eV. Moreover, the high carrier mobilities (10²~10³ cm²·V^-1·s^-1) of these monolayers lead to high conductivities (10⁶~10⁷ Ω^-1·m^-1</

SUBMITTER: Fang W 

PROVIDER: S-EPMC9572028 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature