Strain dependent electronic and optical responses of penta-BCN monolayer

Sharma, Shambhu Bhandari; Bhatta, Ramchandra; Adhikari, Rajendra; Paudyal, Durga

doi:10.1016/j.cartre.2022.100162

Strain dependent electronic and optical responses of penta-BCN monolayer

Journal Article · Thu Feb 03 00:00:00 EST 2022 · Carbon Trends

DOI:https://doi.org/10.1016/j.cartre.2022.100162· OSTI ID:1846434

Sharma, Shambhu Bhandari ^[1]; Bhatta, Ramchandra ^[1]; Adhikari, Rajendra ^[2]; Paudyal, Durga ^[3]

Tribhuvan University, Kathmandu (Nepal)
Kathmandu University, Kavre (Nepal)
Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)

We report here, structural, dynamic, and mechanical stability in pentagonal boron carbon nitride (p-BCN) monolayer, a new member of direct bandgap two-dimensional (2D) semiconductor. The identified visible range bandgap with excellent mechanical strength allows it to be a promising candidate material in optoelectronics, nanomechanics, and optomechanical sensors. By employing density functional theory (DFT), we reveal a unique geometrical reconstruction with rigidity in B–N and C–N bond lengths with applied strain. These quasi-sp³ hybridized short and strong covalent bonding and unique geometry support the monolayer to possess extraordinary mechanical response. The desired bandgap is manipulated by loading the biaxial strain. Most importantly, our predictions on p-BCN show excellent optical response such as good static dielectric constant and refractive index, strong optical absorption (up to 1.08 x 10⁵ cm^-1 in VR and 7.01 x 10 cm^-1 in UV) with small energy loss and reflectance both appearing in visible and ultraviolet regions (UV). The desired optical response along with the blue and red shift is demonstrated by tailoring with tensile and compressive strain. The predicted strong optical anisotropy provides it’s application in polarized photodetection.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1846434

Report Number(s):: IS-J-10,708

Journal Information:: Carbon Trends, Journal Name: Carbon Trends Vol. 7; ISSN 2667-0569

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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