A strategy to enhance the energy conversion efficiency
of thermoelectric
(TE) materials is to ensure that their band structure has as many
energy valleys with high degeneracy as possible. In this work, this
strategy is tested in the systems of In-based FeOCl-type monolayers.
The TE performance of the InBrSe monolayer with an FeOCl-type structure
is fully studied. Detailed calculations show that a higher valley
degeneracy can lead to a larger Seebeck coefficient. An ultra-high
power factor (PF) of 56.22 mW m–1 K–2 along the x-axis for the n-type doped InBrSe monolayer
is found, which is higher than the maximum PF value of previously
reported FeOCl-type materials. Such an excellent PF originates from
the high energy valley degeneracy of the conduction band and the high
connectivity of electronic conduction channels along the x-axis, which simultaneously enhance the Seebeck coefficient and the
electrical conductivity. Meanwhile, the InBrSe monolayer has a short
phonon lifetime and strong phonon anharmonicity, resulting in low
phonon thermal conductivity. Combining the ultra-high PF and low phonon
thermal conductivity, the ZT values of the InBrSe monolayer are 2.34,
3.85, and 5.12 at 300, 500, and 700 K, respectively. When the temperature
of the cold end is 300 K and that of the hot end is 700 K, the maximum
energy conversion efficiency of the InBrSe monolayer can reach 26.1%,
which is comparable to that of the traditional heat engine. This study
demonstrates that the InBrSe monolayer is a promising medium-temperature
TE material and confirms that increasing valley degeneracy is a valuable
way to improve the TE performance of 2D materials.