Thermoelectric properties of two-dimensional magnet CrI3

Abstract

The thermoelectric, phonon transport, and electronic transport properties of two-dimensional magnet CrI3 are systematically investigated by combining density functional theory with Boltzmann transport theory. A low lattice thermal conductivity of 1.355 W m−1K−1 is presented at 300 K due to the low Debye temperature and phonon group velocity. The acoustic modes dominate the lattice thermal conductivity, and the longitudinal acoustic mode has the largest contribution of 42.31% on account of its relatively large phonon group velocity and phonon lifetime. The high band degeneracy and the peaky density of states near the conduction band minimum appear for the CrI3 monolayer, which is beneficial for forming a significantly increased Seebeck coefficient (1561 μV K−1). Furthermore, the thermoelectric figure of merit is calculated reasonably, and the value is 1.57 for the optimal n-type doping level at 900 K. N-type doping maintains a higher thermoelectric conversion efficiency than p-type doping throughout the temperature range, while the difference gradually increases as the temperature rises. Our investigation may provide some theoretical support for the application of the CrI3 monolayer in the thermoelectric field.