{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Huang X"],"funding":["National Natural Science Foundation of China"],"pagination":["3378"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9101102"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["15(9)"],"pubmed_abstract":["The optoelectronic properties of layered α-MoO<sub>3</sub> 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 MoO<sub>3</sub>. Herein, first-principles calculations were performed to unravel the physical mechanism of a H-doped α-MoO<sub>3</sub> system. We found that the modulation of the electronic structure of H-doped MoO<sub>3</sub> 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-MoO<sub>3</sub> from the doping positions and doping concentrations, and offers useful strategies on doping modulation of the photoelectric properties of layered transition metal oxides."],"journal":["Materials (Basel, Switzerland)"],"pubmed_title":["Optoelectronic Properties of α-MoO<sub>3</sub> Tuned by H Dopant in Different Concentration."],"pmcid":["PMC9101102"],"funding_grant_id":["21973034","61674070","62174072"],"pubmed_authors":["Xie W","Huang J","Lu Z","Liu P","Shi T","Wu Z","Hu C","Zhang Z","Huang X","Gao Y","Cai Y","Qu Y","Xu X","Luo T"],"additional_accession":[]},"is_claimable":false,"name":"Optoelectronic Properties of α-MoO<sub>3</sub> Tuned by H Dopant in Different Concentration.","description":"The optoelectronic properties of layered α-MoO<sub>3</sub> 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 MoO<sub>3</sub>. Herein, first-principles calculations were performed to unravel the physical mechanism of a H-doped α-MoO<sub>3</sub> system. We found that the modulation of the electronic structure of H-doped MoO<sub>3</sub> 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-MoO<sub>3</sub> from the doping positions and doping concentrations, and offers useful strategies on doping modulation of the photoelectric properties of layered transition metal oxides.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 May","modification":"2025-04-19T16:20:30.008Z","creation":"2025-04-19T16:20:30.008Z"},"accession":"S-EPMC9101102","cross_references":{"pubmed":["35591711"],"doi":["10.3390/ma15093378"]}}