Structural and Electronic Properties of Bulk β(2H)-GaSe from First-Principles DFT Calculations with van der Waals Corrections
Abstract
Gallium selenide (GaSe) is a layered III-VI semiconductor whose bulk crystal serves as the essential energetic reference for modeling the isolated monolayer. We present a systematic density-functional-theory (DFT) study of the centrosymmetric β(2H)-GaSe polymorph, employing the GGA-PBE functional supplemented with a semiempirical Grimme DFT-D2 dispersion correction to accurately capture the weak van der Waals interlayer coupling. The optimized in-plane lattice parameter agrees well with experimental values (within about 1.3%), while the out-of-plane parameter c is overestimated by the DFT-D2 correction relative to experiment, a known limitation of this dispersion scheme when the pairwise C6 coefficients are not specifically fitted for the compound class under study. Electronic structure calculations confirm a non-magnetic, direct-gap profile (1.12 eV). Although this magnitude reflects the well-known underestimation of semilocal functionals, the qualitative band topology accurately captures the intrinsic two-dimensional carrier confinement within the bulk material. Consequently, this optimized three-dimensional framework provides a consistent energetic baseline for quantifying exfoliation processes, offering a reliable starting point for future theoretical explorations of the two-dimensional limit, such as surface functionalization for potential spintronic applications.
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BibTeX
@misc{arosgonzalez2026structural,
title = {{Structural and Electronic Properties of Bulk $β$(2H)-GaSe from First-Principles DFT Calculations with van der Waals Corrections}},
author = {Julián A. Aros-González and Camilo A. Huertas-Archila and Miguel J. Espitia-Rico},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.10301},
eprint = {2609.10301},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.10301},
note = {CC BY-NC-ND 4.0},
}
RIS
TY - UNPB
TI - Structural and Electronic Properties of Bulk β(2H)-GaSe from First-Principles DFT Calculations with van der Waals Corrections
AU - Julián A. Aros-González
AU - Camilo A. Huertas-Archila
AU - Miguel J. Espitia-Rico
PY - 2026
DA - 2026/09/09
PB - arXiv
DO - 10.48550/arxiv.2609.10301
UR - https://arxiv.org/abs/2609.10301
AB - Gallium selenide (GaSe) is a layered III-VI semiconductor whose bulk crystal serves as the essential energetic reference for modeling the isolated monolayer. We present a systematic density-functional-theory (DFT) study of the centrosymmetric β(2H)-GaSe polymorph, employing the GGA-PBE functional supplemented with a semiempirical Grimme DFT-D2 dispersion correction to accurately capture the weak van der Waals interlayer coupling. The optimized in-plane lattice parameter agrees well with experimental values (within about 1.3%), while the out-of-plane parameter c is overestimated by the DFT-D2 correction relative to experiment, a known limitation of this dispersion scheme when the pairwise C_6 coefficients are not specifically fitted for the compound class under study. Electronic structure calculations confirm a non-magnetic, direct-gap profile (1.12 eV). Although this magnitude reflects the well-known underestimation of semilocal functionals, the qualitative band topology accurately captures the intrinsic two-dimensional carrier confinement within the bulk material. Consequently, this optimized three-dimensional framework provides a consistent energetic baseline for quantifying exfoliation processes, offering a reliable starting point for future theoretical explorations of the two-dimensional limit, such as surface functionalization for potential spintronic applications.
ER -