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

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) and high-power factors (18.04~47.34 mW/mK²). Besides, as the strong phonon-phonon anharmonic scattering, the monolayers also show ultra-low lattice thermal conductivities of 0.23~3.30 W/mK at 300 K. As results show, all the monolayers for both p-type and n-type simultaneously show high thermoelectric figure of merit (ZT) of about 0.91~1.53 at room temperature.