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Article

Monolayer SnI2: An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity

by
Qing-Yu Xie
1,2,
Peng-Fei Liu
1,3,
Jiang-Jiang Ma
1,3,
Fang-Guang Kuang
4,
Kai-Wang Zhang
2,* and
Bao-Tian Wang
1,3,5,*
1
Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China
2
School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China
3
Spallation Neutron Source Science Center (SNSSC), Dongguan 523803, China
4
School of Physics and Electronic Information, Gannan Normal University, Ganzhou 341000, China
5
Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan 030006, China
*
Authors to whom correspondence should be addressed.
Materials 2022, 15(9), 3147; https://doi.org/10.3390/ma15093147
Submission received: 18 March 2022 / Revised: 19 April 2022 / Accepted: 24 April 2022 / Published: 26 April 2022
(This article belongs to the Special Issue Materials Physics in Thermoelectric Materials)
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Abstract

Using density functional theory and semiclassical Boltzmann transport equation, the lattice thermal conductivity and electronic transport performance of monolayer SnI2 were systematically investigated. The results show that its room temperature lattice thermal conductivities along the zigzag and armchair directions are as low as 0.33 and 0.19 W/mK, respectively. This is attributed to the strong anharmonicity, softened acoustic modes, and weak bonding interactions. Such values of the lattice thermal conductivity are lower than those of other famous two-dimensional thermoelectric materials such as MoO3, SnSe, and KAgSe. The two quasi-degenerate band valleys for the valence band maximum make it a p-type thermoelectric material. Due to its ultralow lattice thermal conductivities, coupled with an ultrahigh Seebeck coefficient, monolayer SnI2 possesses an ultrahigh figure of merits at 800 K, approaching 4.01 and 3.34 along the armchair and zigzag directions, respectively. The results indicate that monolayer SnI2 is a promising low-dimensional thermoelectric system, and would stimulate further theoretical and experimental investigations of metal halides as thermoelectric materials.
Keywords: thermoelectrics; electronic transport; thermal transport thermoelectrics; electronic transport; thermal transport
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MDPI and ACS Style

Xie, Q.-Y.; Liu, P.-F.; Ma, J.-J.; Kuang, F.-G.; Zhang, K.-W.; Wang, B.-T. Monolayer SnI2: An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity. Materials 2022, 15, 3147. https://doi.org/10.3390/ma15093147

AMA Style

Xie Q-Y, Liu P-F, Ma J-J, Kuang F-G, Zhang K-W, Wang B-T. Monolayer SnI2: An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity. Materials. 2022; 15(9):3147. https://doi.org/10.3390/ma15093147

Chicago/Turabian Style

Xie, Qing-Yu, Peng-Fei Liu, Jiang-Jiang Ma, Fang-Guang Kuang, Kai-Wang Zhang, and Bao-Tian Wang. 2022. "Monolayer SnI2: An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity" Materials 15, no. 9: 3147. https://doi.org/10.3390/ma15093147

APA Style

Xie, Q.-Y., Liu, P.-F., Ma, J.-J., Kuang, F.-G., Zhang, K.-W., & Wang, B.-T. (2022). Monolayer SnI2: An Excellent p-Type Thermoelectric Material with Ultralow Lattice Thermal Conductivity. Materials, 15(9), 3147. https://doi.org/10.3390/ma15093147

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