High hole mobilities in two dimensional monolayer MSi(2)Z(4) (M = Mo/W; Z = P, As, Sb) for solar cells

Qiu, Xia1,2,5; Xu, Wangping3,5; Kong, Weixiang1,2,5; Xiao, Xiaoliang1,2,5; Wang, Rui1,2,5; Fan, Jing4; Wu, Xiaozhi1,2,5

2022-09-01

10.1039/d2tc03403d

Journal of Materials Chemistry C   Impact Factor & Quartile

2050-7526

2050-7534

Recently, centimeter-scale monolayer MoSi2N4 (alpha(1)-phase) was successfully synthesized in experiments with excellent ambient stability. However, it is an indirect band gap semiconductor, which hinders its wide application. Here, we systematically studied the stability of the structure and optoelectronic properties of two new alpha(1)-phase monolayers (MoSi2Sb4 and WSi2Sb4) and a new family of alpha(2)-phase monolayer MSi(2)Z(4) (M = Mo, W; Z = P, As, Sb) using first-principles calculations. Our results indicated that all of these monolayer structures showed high structural stability, and the alpha(2)-phase structures are more stable than the alpha(1)-phase structures. Moreover, all of them have direct band gaps with fascinating optical absorption efficiencies ranging from infrared to visible light. Importantly, the high hole mobility (up to 10(5) cm(2) V-1 s(-1)) reveals that these monolayer MSi(2)Z(4) will have potential applications in photoelectric devices. In addition, alpha(2)-MoSi2P4 possesses a desirable power conversion efficiency of 20.3%. Interestingly, spin-orbit coupling plays a key role in exploring the optoelectronic properties of MSi(2)Z(4) ternary compounds. These new ternary monolayer structures can effectively broaden the 2D materials family and provide promising potential candidates for optoelectronic applications.

SCI

English

Others

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

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied

WOS:000862870400001

ROYAL SOC 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.Xiangtan Univ, Hunan Inst Adv Sensing & Informat Technol, Xiangtan 411105, Peoples R China
4.Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China
5.Chongqing Univ, Chongqing Key Lab Strongly Coupled Phys, Chongqing 401331, Peoples R China

Qiu, Xia,Xu, Wangping,Kong, Weixiang,et al. High hole mobilities in two dimensional monolayer MSi(2)Z(4) (M = Mo/W; Z = P, As, Sb) for solar cells[J]. Journal of Materials Chemistry C,2022.

Qiu, Xia.,Xu, Wangping.,Kong, Weixiang.,Xiao, Xiaoliang.,Wang, Rui.,...&Wu, Xiaozhi.(2022).High hole mobilities in two dimensional monolayer MSi(2)Z(4) (M = Mo/W; Z = P, As, Sb) for solar cells.Journal of Materials Chemistry C.

Qiu, Xia,et al."High hole mobilities in two dimensional monolayer MSi(2)Z(4) (M = Mo/W; Z = P, As, Sb) for solar cells".Journal of Materials Chemistry C (2022).