Optoelectronic Properties of α-MoO3 Tuned by H Dopant in Different Concentration

Materials

Xi Huang¹  Yujia Gao¹  Jiawei Huang¹  Zhengli Lu¹  Tian Luo¹  Yating Qu¹  Tingting Shi¹  Xin Xu¹  Cuiying Hu¹  Weiguang Xie¹  Zheyu Zhang¹  Zhenyuan Wu¹  Yating Cai¹  Pengyi Liu¹ 

[1] Siyuan Laboratory, Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials, Guangdong Provincial Engineering Technology Research Center of Vacuum Coating Technologies and New Energy Materials, Department of Physics, Jinan University, Guangzhou 510632, China;

关键词: α-MoO₃;    Insertion;    H doping modulation;    layer structure;    optoelectronic properties;   

DOI  :  10.3390/ma15093378

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown