Enhanced optoelectronic and elastic responses in fluorinated penta-BCN
Date
2022-04-04
Authors
Sharma, Shambhu Bhandari
Santosh, K. C.
Paudyal, Durga
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Iowa State University Digital Repository, Ames IA (United States)
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.
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IS-J 10769
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article
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This is a manuscript of an article published as Sharma, Shambhu Bhandari, K. C. Santosh, and Durga Paudyal. "Enhanced optoelectronic and elastic responses in fluorinated penta-BCN." Applied Surface Science 593 (2022): 153239.
DOI: 10.1016/j.apsusc.2022.153239.
Copyright 2022 Elsevier B.V.
Posted with permission.
DOE Contract Number(s): AC02-07CH11358; AC02-05CH11231.