Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session A13: Electronic Structure: Theory and Spectra
8:00 AM–10:48 AM,
Monday, March 4, 2024
Room: M100D
Sponsoring
Unit:
FIAP
Chair: Michael Zengel, University of Alabama
Abstract: A13.00010 : First Principle Calculations of Electronic Properties of Bulk and 2D Hexagonal Boron Nitride (hex-BN)
9:48 AM–10:00 AM
Presenter:
YURIY MALOZOVSKY
(Southern University and A&M College)
Authors:
YURIY MALOZOVSKY
(Southern University and A&M College)
Anthony Stewart
(Southern University and A&M College)
Diola Bagayoko
(Southern University and A&M College)
Collaboration:
This work was funded in part by the US Department of Energy – National, Nuclear Security Administration (Award No. DE- NA0003679), the National Science Foundation (NSF) (Award No. HRD-1503226), LaSPACE, and LONI-SUBR.
mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style:
normal'>D style='mso-bidi-font-style:normal'>6h style='mso-bidi-font-style:normal'>4 space group and is in the hexagonal structure with the space group P63/mmc and Pearson symbol hP6 (#194); the 2D sample is also in the hexagonal structure with the space group P-6m2. We utilized a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. Our calculations performed a generalized minimization of the energy to reach the ground state, as required by the second DFT theorem. This process ensures the full, physical content of our findings that include electronic energy bands, total and partial densities of states, and electron and hole effective masses. Our calculated band gap for room temperature lattice constants of a = 2.504 Å and c = 6.661 Å is indirect band gap of 4.37 eV, for the bulk. Our preliminary results for the 2D sample is a direct band gap of 4.7 eV.
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