GaInX_3(X=S,Se,Te):Ultra-low thermal conductivity and excellent thermoelectric performance

Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance thermoelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we systemically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX_(3)(X=S,Se,Te).It is found that the lattice thermal conductivities can reach values as low as 3.07 W·m^(-1)·K^(-1),1.16 W·m^(-1)·K^(-1)and 0.57 W·m^(-1)·K^(-1)for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively,at room temperature.This notably low thermal conductivity is attributed to strong acoustic-optical phonon coupling caused by the presence of low-frequency optical phonons in GaInX_(3) materials.Furthermore,by integrating the charac teristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS_(3),GaInSe_(3),and GaInTe_(3),respectively.Our results suggest that monolayer Janus GaInX_(3)(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.