Boosting thermoelectric performance of HfSe 2 monolayer by selectivity chemical adsorption

In this work, a strategy to boosting thermoelectric (TE) performance of 2D materials is explored. We find that, appropriate chemical adsorption of atoms can effectively increase the TE performance of HfSe monolayer. Our results show that the adsorption of Ni atom on HfSe monolayer (Ni-HfSe ) can improve the optimal power factor PF and ZT at 300 K, increased by more than ∼67% and ∼340%, respectively. The PF and ZT of Ni-HfSe at 300 K can reach 85.06 mW m K and 3.09, respectively. The detailed study reveal that the adsorption of Ni atom can induce additional conductional channels of electrons, enhance the coupling of acoustic-optical phonons and the phonon anharmonicity, resulting in an obvious increment of electrical conductivity (increased by more than ∼89%) in n-type doped system and an ultralow phonon thermal conductivity (1.17 W/mK at 300 K). The high electrical conductivity and ultralow phonon thermal conductivity results in the significant increments of PF and ZT. Our study also shows that, Ni-HfSe is a thermal, dynamic and mechanical stable structure, which can be employed in TE application. Our research indicates that selectivity chemical adsorption is a promising way to increase TE performance of 2D materials.