The structural, electronic, and optical properties of hydrofluorinated germanene (GeH1-xFx): a first-principles study

V Kumar; R Santosh; Anita Sinha; J Kumar

doi:10.1007/s00894-021-04741-0

The structural, electronic, and optical properties of hydrofluorinated germanene (GeH_1-xF_x): a first-principles study

J Mol Model. 2021 Apr 6;27(5):123. doi: 10.1007/s00894-021-04741-0.

Authors

V Kumar¹, R Santosh², Anita Sinha³, J Kumar²

Affiliations

¹ Department of Electronics Engineering, Indian Institute of Technology (Indian School of Mines), Dhanbad, 826004, India. vkumar52@hotmail.com.
² Department of Electronics Engineering, Indian Institute of Technology (Indian School of Mines), Dhanbad, 826004, India.
³ Department of Electronics and Communication Engineering, Amity School of Engineering and Technology, Ranchi, India.

PMID: 33825096
DOI: 10.1007/s00894-021-04741-0

Abstract

The structural, electronic, and optical properties of hydrofluorinated germanene have been studied with different occupancy ratios of fluorine and hydrogen. The hybridization of H-1 s and Ge-4p orbitals in hydrogenated germanene and F-2p and Ge-4p orbitals in fluorinated germanene plays a significant role in creating an energy bandgap. The binding energy and phonon calculations confirm the stability of hydrofluorinated germanene decreases with the increase of the F to H ratio. The value of the energy bandgap decreased by increasing the ratio of F and H. The optical properties have been studied in the energy range of 0-25 eV. Six essential parameters such as energy bandgap (E_g), binding energy (E_b), dielectric constant ε(0), refractive index n(0), plasmon energy (ћω_p), and heat capacity (C_p) have been calculated for different occupancies of H and F in hydrofluorinated germanene for the first time. The calculated values of structural parameters agree well with the reported values.

Keywords: Electronic properties; Hydrofluorinated germanene; Hydrogenated germanene; Optical properties; Structural properties; Thermodynamic properties.