High mobility and excellent thermoelectric performance monolayer ZnX(2)Z(4) (X = In, Al, Ga; Z = S, Se, Te) materials

Shi, Li1,2,3; Lv, Chunyan3; Wei, Haoran1,2; Xu, Wangping4; Wang, Rui1,2; Fan, Jing5; Wu, Xiaozhi1,2

2023-03-01

10.1039/d3cp00594a

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   Impact Factor & Quartile

1463-9076

1463-9084

Recently, two-dimensional (2D) layered polarized ZnIn2S4 nanosheets have been successfully synthesized in experiments. However, the polarized monolayers are unstable in air, which hinders their practical applications. Therefore, in this work, we proposed a new family of nonpolarized monolayers (beta(2)-phase) ZnX(2)Z(4) (X = In, Al, and Ga; Z = S, Se, and Te) by first-principles. It is confirmed that the energies of beta(2)-phase ZnX(2)Z(4) are lower than those of the polarized and beta-phase ZnX(2)Z(4) monolayers. Moreover, these ZnX(2)Z(4) monolayers have not only desirable indirect band gaps but also high electron mobility (up to 10(3) cm(2) V-1 s(-1)), revealing a fascinating visible light absorption range. Furthermore, beta(2)-phase ZnX2Te4 (X = In, Al, and Ga) has ultra-low lattice thermal conductivity and high ZT value (up to 0.89), suggesting that these monolayers can be good candidates for thermoelectric materials. These new 2D ternary monolayers not only effectively broaden the family of 2D materials but also provide promising candidates for optoelectronic and thermoelectric materials.

SCI

English

Others

Natural Science Foundation of China["12174040","12147102","12204398","52273175"] ; Chongqing Natural Science Foundation[cstc2020jcyj-msxmX0118] ; Education Department of Hunan Province[21C0093] ; Foshan (Southern China) Institute for New Materials[2021A1515110127]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000961866500001

ROYAL SOC CHEMISTRY

CHEMISTRY

Web of Science

1.Chongqing Univ, Inst Struct & Funct, Chongqing 401331, Peoples R China
2.Chongqing Univ, Dept Phys, Chongqing 401331, Peoples R China
3.Huzhou Univ, Dept Mat Chem, Huzhou 313000, Peoples R China
4.Xiangtan Univ, Hunan Inst Adv Sensing & Informat Technol, Xiangtan 411105, Peoples R China
5.Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China

Shi, Li,Lv, Chunyan,Wei, Haoran,et al. High mobility and excellent thermoelectric performance monolayer ZnX(2)Z(4) (X = In, Al, Ga; Z = S, Se, Te) materials[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023.

Shi, Li.,Lv, Chunyan.,Wei, Haoran.,Xu, Wangping.,Wang, Rui.,...&Wu, Xiaozhi.(2023).High mobility and excellent thermoelectric performance monolayer ZnX(2)Z(4) (X = In, Al, Ga; Z = S, Se, Te) materials.PHYSICAL CHEMISTRY CHEMICAL PHYSICS.

Shi, Li,et al."High mobility and excellent thermoelectric performance monolayer ZnX(2)Z(4) (X = In, Al, Ga; Z = S, Se, Te) materials".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023).