biostudies-literatureHuang XNational Natural Science Foundation of China3378https://www.ebi.ac.uk/biostudies/studies/S-EPMC9101102biostudies-literatureUnknown15(9)The optoelectronic properties of layered α-MoO₃ are greatly limited due to its wide band gap and low carrier concentration. The insertion of hydrogen (H) can effectively tune the band structure and carrier concentration of MoO₃. Herein, first-principles calculations were performed to unravel the physical mechanism of a H-doped α-MoO₃ system. We found that the modulation of the electronic structure of H-doped MoO₃ depends on the doping concentration and position of the H atoms. It was found that the band gap decreases at 8% doping concentration due to the strong coupling between Mo-4d and O-2p orbits when H atoms are inserted into the interlayer. More interestingly, the band gap decreases to an extreme due to the Mo-4d orbit when all the H atoms are inserted into the intralayer only, which has a remarkable effect on light absorption. Our research provides a comprehensive theoretical discussion on the mechanism of H-doped α-MoO₃ from the doping positions and doping concentrations, and offers useful strategies on doping modulation of the photoelectric properties of layered transition metal oxides.Materials (Basel, Switzerland)Optoelectronic Properties of α-MoO₃ Tuned by H Dopant in Different Concentration.PMC9101102219730346167407062174072Xie WHuang JLu ZLiu PShi TWu ZHu CZhang ZHuang XGao YCai YQu YXu XLuo TfalseOptoelectronic Properties of α-MoO₃ Tuned by H Dopant in Different Concentration.The optoelectronic properties of layered α-MoO₃ are greatly limited due to its wide band gap and low carrier concentration. The insertion of hydrogen (H) can effectively tune the band structure and carrier concentration of MoO₃. Herein, first-principles calculations were performed to unravel the physical mechanism of a H-doped α-MoO₃ system. We found that the modulation of the electronic structure of H-doped MoO₃ depends on the doping concentration and position of the H atoms. It was found that the band gap decreases at 8% doping concentration due to the strong coupling between Mo-4d and O-2p orbits when H atoms are inserted into the interlayer. More interestingly, the band gap decreases to an extreme due to the Mo-4d orbit when all the H atoms are inserted into the intralayer only, which has a remarkable effect on light absorption. Our research provides a comprehensive theoretical discussion on the mechanism of H-doped α-MoO₃ from the doping positions and doping concentrations, and offers useful strategies on doping modulation of the photoelectric properties of layered transition metal oxides.2022-01-01T00:00:00Z2022 May2025-04-19T16:20:30.008Z2025-04-19T16:20:30.008ZS-EPMC91011023559171110.3390/ma15093378