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Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion

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Ainane,  Abdelmajid
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Citation

Bouziani, I., Haman, Z., Kibbou, M., Benhouria, Y., Essaoudi, I., Ainane, A., et al. (2020). Ab initio study of electronic and optical properties of penta-SiC2 and-SiGeC4 monolayers for solar energy conversion. Superlattices and Microstructures, 142: 106524. doi:10.1016/j.spmi.2020.106524.


Cite as: http://hdl.handle.net/21.11116/0000-0006-EE49-D
Abstract
In the current study, we explore theoretically electronic and optical properties of penta-SiC2 and -SiGeC4 monolayers based on ab initio computations and utilizing modified Becke-Johnson generalized gradient-approximation (mBJ-GGA) within the density functional theory. The calculated results show that both 2D penta-SiC2 and -SiGeC4 are structurally stable, according to their negative formation energy. Furthermore, we have found that the penta-SiC2 and -SiGeC4 semiconductors show indirect and moderate band gaps of 1.75 and 1.62 eV by employing mBJGGA functional, respectively. Also, these systems present sigma- and pi-bond between two nearest neighbor carbon atoms by overlapping sp(2)-sp(2) and p-p orbitals, respectively, as well as an ionic bond between two nearest neighbor Si-C and Ge-C atoms. Additionally, we have shown that the considered compounds exhibit small reflectivity and high absorption peaks in visible region with the shift of absorption edge of 2D penta-SiGeC4 to the low energy visible region due to its small band gap compared to that of 2D penta-SiC2. These findings make both penta-SiC2 and -SiGeC4 monolayer semiconductors promising candidates for photovoltaic technology.