Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G 0 W 0 and BSE methods

Pela, Ronaldo Rodrigues; Hsiao, Ching-Lien; Hultman, Lars; Birch, Jens; Gueorguiev, Gueorgui Kostov

doi:10.1039/d3cp05295h

Cited by 75GaN-based semiconductor devices and materialsAdvanced Chemical Physics StudiesZnO doping and properties

Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G 0 W 0 and BSE methods

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Pela, Ronaldo Rodrigues, Hsiao, Ching-Lien, Hultman, Lars, Birch, Jens, Gueorguiev, Gueorgui Kostov·2024·Physical Chemistry Chemical Physics

DOI 10.1039/d3cp05295h

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Abstract

The DFT-based approaches LDA-1/2, mBJ, and HSE06 are valuable tools for investigating the electronic and optical properties of core–shell InAlN nanorods. They can approximate the state-of-the-art methods GW and BSE with much lower computational cost.

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Understanding the link between structural defects and the resulting electronic and thermal properties often relies on atomistic modeling approaches like Density Functional Theory.
“Fundamentally, understanding the link between such structural defects and the resulting electronic and thermal properties often relies on atomistic modeling approaches like Density Functional Theory (DFT) [63].”
From Thermal Management of Wide-Bandgap Power Semiconductors: Strategies and Challenges in SiC and GaN Power Devices (2025) · cites this paper as [63]
The opening summary (p. 2) and Computational Methods (p. 9) describe using DFT-based atomistic calculations to study the electronic properties of InAlN nanorods. The Introduction (p. 3) mentions structural defects, but the paper does not use DFT to establish a link between those defects and electronic properties, and it does not study resulting thermal properties. (LLM, conf=0.84)
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Hsiao, C., Magnusson, R., Pališaitis, J., Sandström, P., Persson, P. O. Å., Valyukh, S., Hultman, L., Järrendahl, K., & Birch, J. (2014) · Nano Letters · doi:10.1021/nl503564k · Cited by 22 · see citing works
Self-citation
Ab initiocalculations of excitons in AlN and Elliott’s model
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Digital magnetic heterostructures based on GaN using GGA-1/2 approach
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Probing the LDA-1/2 method as a starting point for G0W0 calculations
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All-out band structure and band offset ab initio predictions for AlN/GaN and AlP/GaP interfaces
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Optical properties of TixSi1−xO2 solid solutions
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The LDA-1/2 Method Applied to Atoms and Molecules
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AlGaN solar-blind avalanche photodiodes with AlInN/AlGaN distributed Bragg reflectors
Yao, C., Ye, X., Sun, R., Yang, G., Wang, J., Lu, Y., Yan, P., & Cao, J. (2017) · Applied Physics A · doi:10.1007/s00339-017-1056-5 · Cited by 11 · see citing works
Optical properties of organosilicon compounds containing sigma-electron delocalization by quasiparticle self-consistent GW calculations
de Oliveira, M. I. A., Rivelino, R., Mota, F. D. B., Kakanakova‐Georgieva, A., & Gueorguiev, G. K. (2020) · Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · doi:10.1016/j.saa.2020.118939 · Cited by 11 · see citing works
Self-citation
Ab initio quasi-particle approximation bandgaps of silicon nanowires calculated at density functional theory/local density approximation computational effort
Ribeiro, M. (2015) · Journal of Applied Physics · doi:10.1063/1.4922337 · Cited by 9 · see citing works
Ab initio calculations of antimony sulphide nanowire
Radzwan, A., Ahmed, R., Shaari, A., & Lawal, A. (2019) · Physica B Condensed Matter · doi:10.1016/j.physb.2019.01.005 · Cited by 7 · see citing works
Influence of InAlN Nanospiral Structures on the Behavior of Reflected Light Polarization
Kuo, Y.-H., Magnusson, R., Serban, E. A., Sandström, P., Hultman, L., Järrendahl, K., Birch, J., & Hsiao, C. (2018) · Nanomaterials · doi:10.3390/nano8030157 · Cited by 5 · see citing works
Self-citation
Uniaxial strain-modulated electronic structures of Cd X ( X = S, Se, Te) from first-principles calculations: A comparison between bulk and nanowires
Xiang, L., & Yang, S. (2017) · Chinese Physics B · doi:10.1088/1674-1056/26/8/087103 · Cited by 2 · see citing works
Polymorphic Ga 2 S 3 nanowires: phase-controlled growth and crystal structure calculations
Park, K., Kim, D., Debela, T. T., Boujnah, M., Zewdie, G. M., Seo, J., Kwon, I. S., Kwak, I. H., Jung, M., Park, J., et al. (2022) · Nanoscale Advances · doi:10.1039/d2na00265e · Cited by 2 · see citing works

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Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ and $G_0W_0$ methodsPreprint
Pelá, R. R., Hsiao, C., Hultman, L., Birch, J., & Gueorguiev, G. K. (2023) · arXiv (Cornell University) · doi:10.48550/arxiv.2309.14889
Self-citation
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Alsardia, M. M. (2013)
A comparative study of the electronic properties of aluminum nitride compounds
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LDA+U and tight-binding electronic structure of InN nanowires
Molina‐Sánchez, A., García-Cristóbal, A., Cantarero, A., Terentjevs, A., & Cicero, G. (2010) · Physical Review B · doi:10.1103/physrevb.82.165324 · Cited by 19 · see citing works

Authors: Pela, R. R., Hsiao, C.-L., Hultman, L., Birch, J., & Gueorguiev, G. K.
Affiliations: Supercomputing Department, Zuse Institute Berlin (ZIB), Takustraße 7, 14195 Berlin, Germany
Linköping University (SE)
ORCID: Pela, Ronaldo Rodrigues
Hsiao, Ching-Lien
Hultman, Lars
Birch, Jens
Gueorguiev, Gueorgui Kostov
Venue: Physical Chemistry Chemical Physics
Publisher: Royal Society of Chemistry (RSC)
Published: 2024
Volume: 26
Issue: 9
Pages: 7504-7514
ISSN: 1463-9076 (ISSN-L)
1463-9084
DOI: 10.1039/d3cp05295h
OpenAlex: W4391696204
Cited by: 75
References: 104
Citations by year: 2026: 20 · 2025: 43 · 2024: 12
FWCI: 10.83
Type: journal article
Language: en
Open access: green
liu.diva-portal.org
Licence: other-oa
rsc.li/journals-terms-of-use (am, 405 d)
Locations: Physical Chemistry Chemical Physics (publishedVersion)
PubMed (publishedVersion)
DiVA (Linkoping University) (submittedVersion, other-oa)
Funders: Vetenskapsrådet (2018-04198, 2018-05973)
Energimyndigheten (46658-1)
Topics: Physical Sciences › Physics and Astronomy › Condensed Matter Physics › GaN-based semiconductor devices and materials
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Materials Science › Materials Chemistry › ZnO doping and properties
Keywords: core-shell nanostructures, electronic properties, optical properties, HSE06 hybrid functional, G0W0, Bethe-Salpeter equation, GW approximation, electronic band structure, exciton binding energy

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Electronic and optical properties of core–shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ, HSE06, G 0 W 0 and BSE methods

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