Enhanced optoelectronic and elastic responses in fluorinated penta-BCN

Sharma, Shambhu Bhandari; K.C., Santosh; Paudyal, Durga

doi:10.1016/j.apsusc.2022.153239

Enhanced optoelectronic and elastic responses in fluorinated penta-BCN

Journal Article · Mon Apr 04 00:00:00 EDT 2022 · Applied Surface Science

DOI:https://doi.org/10.1016/j.apsusc.2022.153239· OSTI ID:1868472

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Tribhuvan Univ., Kathmandu (Nepal)
San Jose State Univ., CA (United States)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

We report 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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: Davidson College of Engineering; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; AC02-07CH11358

OSTI ID:: 1868472

Report Number(s):: IS-J-10,769

Journal Information:: Applied Surface Science, Journal Name: Applied Surface Science Vol. 593; ISSN 0169-4332

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Enhanced optoelectronic and elastic responses in fluorinated penta-BCN

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