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

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.