Enhanced optoelectronic and elastic responses in fluorinated penta-BCN
Publication Date
8-15-2022
Document Type
Article
Publication Title
Applied Surface Science
Volume
593
DOI
10.1016/j.apsusc.2022.153239
Abstract
Surface passivation in two-dimensional (2D) materials is one of the best approaches to modulate the structural, dynamical, and mechanical stabilities thereby enhancing chemical and physical properties for optoelectronic applications. Here, we report an ab-initio investigation on structurally, thermally, dynamically, and mechanically stable, and experimentally feasible fluorinated penta-BCN (F-BCN) monolayer. The structural reconstruction after fluorination, increases bond lengths and thickness to reduce the average stiffness and elasticity attaining the mechanical isotropy. Nevertheless, the value of 2D Young's modulus of F-BCN is comparable to the pristine structure at 6% of compression without mechanical instability. A significant bandgap tailoring is achieved, similar to that of mechanical sensitivity, due to applied strain. Remarkably, following the fluorine passivation, the monolayer's induced wide direct bandgap semiconducting behavior improves optical absorbance and reflectivity, decreases energy loss, changes optical anisotropy, and makes it a promising candidate material for optoelectronic and nanomechanical applications.
Funding Number
DE-AC02-05CH11231
Funding Sponsor
U.S. Department of Energy
Keywords
Density functional theory, Optical properties, Strain effect, Structural and electronic properties
Department
Chemical and Materials Engineering
Recommended Citation
Shambhu Bhandari Sharma, Santosh K. C., and Durga Paudyal. "Enhanced optoelectronic and elastic responses in fluorinated penta-BCN" Applied Surface Science (2022). https://doi.org/10.1016/j.apsusc.2022.153239
