Abstract
Seeking intrinsically low thermal conductivity materials is a viable strategy in the pursuit of high-performance ther-moelectric materials.Here,by using first-principles calculations and semiclassical Boltzmann transport theory,we system-ically investigate the carrier transport and thermoelectric properties of monolayer Janus GaInX3(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 GaInS3,GaInSe3,and GaInTe3,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 GaInX3 materials.Furthermore,by integrating the characteristics of electronic and thermal transport,the dimensionless figure of merit ZT can reach maximum values of 0.95,2.37,and 3.00 for GaInS3,GaInSe3,and GaInTe3,respectively.Our results suggest that monolayer Janus GaInX3(X=S,Se,Te)is a promising candidate for thermoelectric and heat management applications.
基金项目
National Natural Science Foundation of China(12104145)
National Natural Science Foundation of China(62201208)
National Natural Science Foundation of China(12374040)
NETL
NSTL
万方数据