First-principles study of thermal transport properties in the two- and three-dimensional forms of Bi2O2Se

Xue-Liang Zhu; Peng-Fei Liu; Guofeng Xie; Bao-Tian Wang

doi:10.1039/c9cp01867k

First-principles study of thermal transport properties in the two- and three-dimensional forms of Bi₂O₂Se

Phys Chem Chem Phys. 2019 Jun 7;21(21):10931-10938. doi: 10.1039/c9cp01867k. Epub 2019 May 15.

Authors

Xue-Liang Zhu¹, Peng-Fei Liu², Guofeng Xie³, Bao-Tian Wang⁴

Affiliations

¹ Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China. wangbt@ihep.ac.cn and School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, China. gfxie@xtu.edu.cn.
² Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China. wangbt@ihep.ac.cn and Dongguan Neutron Science Center, Dongguan 523803, China.
³ School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, China. gfxie@xtu.edu.cn and School of Materials Science and Engineering, Hunan University of Science and Technology, 411201 Xiangtan, China and Hunan Provincial Key Lab of Advanced Materials for New Energy Storage and Conversion, Xiangtan, China.
⁴ Institute of High Energy Physics, Chinese Academy of Sciences (CAS), Beijing 100049, China. wangbt@ihep.ac.cn and Dongguan Neutron Science Center, Dongguan 523803, China and Institute of Applied Physics and Computational Mathematics, Beijing 100088, China and Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China.

PMID: 31090760
DOI: 10.1039/c9cp01867k

Abstract

Recently, an air-stable layered semiconductor Bi₂O₂Se has been synthesized [Nat. Nanotechnol., 2017, 12, 530; Nano Lett. 2017, 17, 3021]. It possesses ultrahigh mobility, semiconductor properties, excellent environmental stability and easy accessibility. Here, we report on the thermal transport properties in monolayer (ML), bilayer (BL), and bulk forms of Bi₂O₂Se using density-functional theory and the Boltzmann transport approach. The results show that the ML exhibits better thermal transport properties than the BL and bulk. The intralayer opposite phonon vibrations greatly suppress the thermal transport and lead to an ultralow lattice thermal conductivity of ∼0.74 W m^-1 K^-1 in the ML, which has a large band gap of ∼2.12 eV, a low value of average acoustic group velocity of ∼0.76 km s^-1, low-lying optical modes of ∼0.54 THz, strong optical-acoustic phonon coupling, and large Grüneisen parameters of ∼5.69. The size effect for all three forms is much less sensitive due to their short intrinsic phonon mean free path (MFP).