Heterostructures stacked with XSY (X = In, Ga; Y = Se, Te) and g-CN monolayers for high power conversion efficiency solar cells: insight from electronic properties and nonadiabatic dynamics

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2024-07, Vol.12 (27), p.16559-16568
• Main Authors: Wan, Xue-Qing, Yang, Chuan-Lu, Li, Xiao-Hu, Liu, Yu-Liang, Zhao, Wen-Kai
• Format: Article
• ISSN: 2050-7488; 2050-7496
• DOI: 10.1039/d4ta01263a

Three heterostructures stacked with Janus group-III chalcogenides (X 2 SY; X = In, Ga and Y = Se, Te) and g-C 2 N monolayers are screened for solar cells based on the calculated electronic properties, optical absorption, power conversion efficiency, and nonadiabatic molecular dynamics (NAMD) simulations. A total of 114 different configurations of 14 heterostructures from the various stacking models of X 2 SY and g-C 2 N monolayers are considered. The power conversion efficiencies of the Ga 2 STe/In 2 STe, g-C 2 N/Ga 2 STe, and g-C 2 N/In 2 STe heterostructures with optimal stacking patterns are 14.06%, 10.01%, and 11.30%, respectively. Moreover, the power conversion efficiency of Ga 2 STe/In 2 STe can be enhanced to 20.79% under −4% compressive biaxial strain. The NAMD results demonstrate that all three heterostructures have a short interlayer carrier transfer time and a long electron-hole recombination time, which supports the high efficiency of carrier utilization in these heterostructures. Moreover, the long electron-hole recombination process and short electron/hole transfer process for g-C 2 N/In 2 STe are favorable for achieving a high power conversion efficiency. Therefore, this heterostructure is a promising material in the applications of solar cells. A g-C 2 N/In 2 STe heterostructure with high power conversion efficiency (10.01%) and carrier utilization efficiency was screened from 114 different configurations based on its electronic properties and nonadiabatic molecular dynamics.