Dr. Michael Groves Profile

Dr. Michael Groves

at California State Univ Fullerton

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Proceedings Article | 5 October 2023 Poster + Paper

Structural and electronic properties of borophene and BC3 over H-diamond (100)

Alyana Carrell, Michael Groves, Mahesh Neupane

Proceedings Volume 12650, 1265002 (2023) https://doi.org/10.1117/12.2682959

KEYWORDS: Electrical properties, Diamond, 2D materials, Graphene, Semiconductors, Chemical species, Hydrogen, Heterojunctions, Boron, Doping

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Diamond is semiconductor with unique properties and is under development to be employed in robust transistors. This study of Borophene and BC3 provides insight on their potential as acceptor layers over Hydrogenterminated diamond (100) (H-diamond(100))for use in diamond-based electronics. Boron-based 2D materials such as Borophene and BC3 resemble h-BN and graphene. While there has been significant recent interest in the distinctive structural and electronic properties of h-BN and graphene when interfaced with diamond surfaces, owing to their acceptor-like and contact-like characteristics, the structural and electronic interactions of borophene and BC3 with diamond in the formation of 2D/3D heterostructures remain unexplored. The goal of this work is to determine the structural and electronic properties of hydrogen terminated diamond 100 with borophene and BC3. This study used Density functional theory (DFT) calculations with Perdew–Burke-Ernzerhof(PBE) functional as implemented in GPAW and ASE framework to analyze structural and electronic properties. 2D-layers were optimized over H-diamond(100) and band structure calculation was conducted. An attempt is also made to compare the structural and electronic properties of Borophene/Diamond and BC3/Diamond heterostructures to relatively well-known hBN/Diamond heterostructure.

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