Numerical study on optoelectronic properties of alkaline-earth metal doped g-C3N4

• Published in: Chemical physics 2021-04, Vol.544, p.111104, Article 111104
• Main Authors: Guo, Bin, Tang, Yunqing, Liu, Zhixiang, Zhu, Zhi, Yan, Gongqin
• Format: Article
• Language: English
• Subjects: Alkaline-earth metal; First principle; g-C3N4; Photoelectric properties
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2021.111104

•The electric and optical properties of doped g-C3N4 structures have been studied.•We investigated band structure, density of states under different doping elements.•We detected the change on band structure and density of states of doped g-C3N4.•It implies Ca doped g-C3N4 has potential application for photovoltaic devices. Different models such as pure and alkaline-earth metal (Mg, Ca, Sr and Ba) doped graphitic carbon nitrides (g-C3N4) were constructed on the basis of first principle for studying its photoelectric properties, the numerical investigations reveal that Fermi level of alkaline-earth metal doped g-C3N4 all move to valence band maximum, which means they are beneficial to p-type semiconductor. The gap and population analysis show Ca doped g-C3N4 exhibits stronger ionic bonding and has more stable structure. The dielectric function of Ca doped g-C3N4 moves to the lower energy direction (red shift), the conductivity of which is higher in the range of 510 ~ 1100 nm, and it has better absorption with wavelength more than 530 nm; however, the optical properties of Ca doped g-C3N4 are excellent compared to others. The results show that the Ca doped g-C3N4 is an outstanding tailorable material for photocatalysis-driven application related to visible and near infrared region.