Electronic and optical properties of the supercell of 8-Pmmn borophene modified on doping by H, Li, Be, and C: a DFT approach

Suman Chowdhury, Arnab Majumdar, Debnarayan Jana

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15 Citations (Scopus)

Abstract

Borophene nanosheet has been doped with lithium, beryllium, carbon, and hydrogen atom(s). Modification of electronic properties through the splitting and shifting of the Dirac point has been explored within the framework of ab initio density functional theory (DFT). Doping the Pmmn borophene structure with lithium, beryllium, carbon, and hydrogen atoms leads to semiconductor–metallic transitions as well as absorption of light within the different parts of the electromagnetic spectrum. Indirect band-gap opening is noticed when the system is doped with one hydrogen atom. But when the doping is made double, the system becomes metallic. For lithium and beryllium doping, the split Dirac point has been observed to be situated at the conduction band (CB). However, for single-site carbon atom doping, it is seen to be situated at the valence band (VB), while, for double doping, the system becomes semiconducting with an indirect bandgap of 528 meV. Optical properties calculations show that, for parallel and perpendicular polarization, the excitations have mainly occurred within the low- and high-energy regions, respectively. The effective number of valence electrons does not show any saturation effect for all the doped systems in parallel as well as for perpendicular polarizations.

Original languageEnglish
Article number360
JournalApplied Physics A: Materials Science and Processing
Volume125
Issue number5
DOIs
Publication statusPublished - 1 May 2019
Externally publishedYes

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