The excellent electrocatalytic HER activity and photogalvanic effect of WS2/Ga2O3 based on Density Functional Theory

This study is based on density functional theory, studied structure and electronic properties, optical properties, electrocatalytic water splitting to produce H-2, and electrical properties of the WS2/Ga2O3 heterojunction. By analyzing the photoelectric characteristics, we find that the WS2/Ga2O3 heterojunction has built-in electric field, which can separate photogenerated carriers and effectively capture visible light for visible light photocatalysis. In addition, the change of Gibb free energy (Delta G) tends to 0, so when the WS2/Ga2O3 heterojunction is used as a catalyst, the hydrogen evolution reaction tends to proceed spontaneously. Interestingly, by analyzing the electrical properties, we find that the large and obviously changed photogalvanic effect photocurrent is produced with the change of polarization angle and photon energy of the WS2/Ga2O3 heterojunction, and it has the potential to become high-sensitivity optoelectronic detector.