Band Gap Modulation of Hydrogenated Silicene with Increased Fluorine Occupancy

DOI

10.2991/978-94-6463-252-1_97How to use a DOI?

Keywords

Generalized gradient approximation (GGA); DFT calculations; hydrogenated silicene

Abstract

The structural and electronic properties have been calculated with increased occupancy of fluorine upon hydrogenated silicene using first-principle DFT calculations. The indirect band gap has been observed for hydrogenated silicene. Band gap behavior has been changed with increasing fluorine occupancy on hydrogenated silicene. With the replacement of hydrogen atoms with fluorine step by step with direct band gap of 12.5% is obtained. The band gap is reduced with the increase of fluorination due to increased electronegativity, increasing the bowing character of energy bands in the band structure the reported values and the calculated structural parameters are in a straight line. For the first time band gap behaviour for different levels of fluorination upon hydrogenated silicone is calculated.

Copyright

© 2023 The Author(s)

Open Access

Open Access This chapter is licensed under the terms of the Creative Commons Attribution-NonCommercial 4.0 International License (http://creativecommons.org/licenses/by-nc/4.0/), which permits any noncommercial use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license and indicate if changes were made.

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TY  - CONF
AU  - J. Sravana
AU  - P. Muralidhar
AU  - Vundela Padmanabha Reddy
PY  - 2023
DA  - 2023/11/09
TI  - Band Gap Modulation of Hydrogenated Silicene with Increased Fluorine Occupancy
BT  - Proceedings of the Second International Conference on Emerging Trends in Engineering (ICETE 2023)
PB  - Atlantis Press
SP  - 960
EP  - 969
SN  - 2352-5401
UR  - https://doi.org/10.2991/978-94-6463-252-1_97
DO  - 10.2991/978-94-6463-252-1_97
ID  - Sravana2023
ER  -