Efficient charge separation and improved photoelectric properties of GaN/ WS2/MoS2 heterojunction: A molecular dynamics simulations

Utilizing the stacking of two-dimensional (2D) materials to fabricate heterojunction represents an exceedingly effective approach for designing high-performance optoelectronic devices. In this paper, the GaN/WS2/MoS2 heterojunction was systematically studied using DFT calculations. The interface effect caused the effective separation of photo-excited carriers in the GaN/WS2/MoS2 heterojunction by inducing a stepwise transfer of the carriers, forming a build-in electric field. Due to the decrease in bandgap, the heterojunction exhibited enhanced light absorption ability across the entire spectral region. Especially, the carrier recombination time reached the microsecond level, greatly extending the lifetime of photo-excited carriers and effectively improving the energy conversion performance of photodetectors. Moreover, the augmentation of tensile strain enhances both the selfpowering capacity and the near-infrared light detection capability of the GaN/WS2/MoS2 heterojunction. The exceptional performances exhibited by the GaN/WS2/MoS2 heterojunction make it a highly up-and-coming candidate for optoelectronics application.