Heterostructures stacked with X2SY (X = In, Ga; Y = Se, Te) and g-C2N monolayers for high power conversion efficiency solar cells: insight from electronic properties and nonadiabatic dynamics

Three heterostructures stacked with Janus group-III chalcogenides (X2SY; X = In, Ga and Y = Se, Te) and g-C2N monolayers are screened for solar cells based on the calculated electronic properties, optical absorption, power conversion efficiency, and nonadiabatic molecular dynamics (NAMD) simulations...

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Bibliographic Details
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: Xue-Qing, Wan, Chuan-Lu, Yang, Xiao-Hu, Li, Yu-Liang, Liu, Wen-Kai, Zhao
Format: Article
Language:English
Subjects:
Compressive properties
Efficiency
Energy conversion efficiency
Heterostructures
Interlayers
Molecular dynamics
Monolayers
Optical properties
Photovoltaic cells
Recombination
Selenium
Solar cells
Tellurium
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Summary:Three heterostructures stacked with Janus group-III chalcogenides (X2SY; X = In, Ga and Y = Se, Te) and g-C2N 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 X2SY and g-C2N monolayers are considered. The power conversion efficiencies of the Ga2STe/In2STe, g-C2N/Ga2STe, and g-C2N/In2STe heterostructures with optimal stacking patterns are 14.06%, 10.01%, and 11.30%, respectively. Moreover, the power conversion efficiency of Ga2STe/In2STe 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-C2N/In2STe are favorable for achieving a high power conversion efficiency. Therefore, this heterostructure is a promising material in the applications of solar cells.
ISSN:2050-7488
2050-7496
DOI:10.1039/d4ta01263a