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Investigation of electronic structures and optical properties of <italic>β</italic>-Si3N4 doped with IV A elements: A first-principles simulation.
- Source :
-
AIP Advances . Apr2018, Vol. 8 Issue 4, pN.PAG-N.PAG. 12p. - Publication Year :
- 2018
-
Abstract
- Based on first-principles simulations with the generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) functional, we studied the electronic structures and optical properties of hexagonal silicon nitride (β-Si3N4) doped with IV A elements, C, Ge, Sn and Pb. It was found that the Ge-doped system is characterized by a more stable structure with a lower formation energy of 2.584 eV compared with those of the C-, Sn- and Pb-doped systems of 3.877 eV, 5.249 eV and 7.672 eV, respectively. The band gap (<italic>E</italic>G) of the Pb-doped system was the lowest at 1.6 eV, displaying semiconducting characteristics. Additionally, there was a transition from a direct band gap to an indirect band gap in the C-doped system. Charge difference density analysis showed that the covalent property of the C-N bonds was enhanced by expansion of the electron-free region and the larger Mulliken population values of 0.71 and 0.86. Furthermore, lower absorption and reflectivity peaks at 11.30 eV were observed for the C-doped system, demonstrating its broader potential for application in photoelectric and microelectronic devices. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ELECTRONIC structure
*SILICON compounds
*DOPED semiconductors
Subjects
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 8
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- AIP Advances
- Publication Type :
- Academic Journal
- Accession number :
- 129382160
- Full Text :
- https://doi.org/10.1063/1.5021163