High hole mobilities in two dimensional monolayer MSi2Z4 (M = Mo/W; Z = P, As, Sb) for solar cells. Issue 41 (3rd October 2022)

• Record Type: Journal Article
• Authors: Qiu, Xia; Xu, Wangping; Kong, Weixiang; Xiao, Xiaoliang; Wang, Rui; Fan, Jing; Wu, Xiaozhi
• Is Part Of: Journal of materials chemistry. Volume 10:Issue 41(2022)
• Page Start: 15483
• Page End: 15490
• Publication Date: 2022-10-03
• Subjects: Materials -- Periodicals; Chemistry, Analytic -- Periodicals; Optical materials -- Research -- Periodicals; Electronics -- Materials -- Research -- Periodicals; 543.0284
• DOI: 10.1039/d2tc03403d
• Languages: English
• ISSNs: 2050-7526

Abstract

Abstract : Two new α1-phase monolayers (MoSi2 Sb4 and WSi2 Sb4 ) and a new family α2-phase monolayer MSi2 Z4 (M = Mo, W; Z = P, As, Sb) was proposed by first-principles calculations. Abstract : Recently, centimeter-scale monolayer MoSi2 N4 (α1 -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 α1 -phase monolayers (MoSi2 Sb4 and WSi2 Sb4 ) and a new family of α2 -phase monolayer MSi2 Z4 (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 α2 -phase structures are more stable than the α1 -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 MSi2 Z4 will have potential applications in photoelectric devices. In addition, α2 -MoSi2 P4 possesses a desirable power conversion efficiency of 20.3%. Interestingly, spin–orbit coupling plays a key role in exploring the optoelectronic properties of MSi2 Z4 ternary compounds. These new ternary monolayer structures can effectively broaden the 2D materials family and provide promising potential candidates for optoelectronic applications.