Computational study on electronic and thermal stability of low energy indium oxide polytypes

Devamanoharan, Arthi; Vasu, V.; Vajeeston, Ponniah

doi:10.1016/j.matpr.2022.06.078

Cited by 1 publication

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“…The process of choosing input structures of Ga 2 O 3 from the ICSD database for the A 2 X 3 composition demands considerable effort and involves substantial computational resources, as outlined in our prior study. 20 Through the utilization of energy−volume curve fitting, the process of identifying polytypes with low energy becomes viable. We selected only the nine Ga 2 O 3 polytypes with lower energy levels out of the available options.…”

Section: Structural Parametersmentioning

confidence: 99%

Investigating Stable Low-Energy Gallium Oxide (Ga₂O₃) Polytypes: Insights into Electronic and Optical Properties from First Principles

Devamanoharan,

Venkatachalapathy,

Veerapandy

et al. 2024

ACS Omega

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This study provides a comprehensive analysis of the electronic and optical properties of low-energy gallium oxide (Ga 2 O 3 ) polytypes not considered earlier. Among these polytypes, the monoclinic structure (β-Ga 2 O 3 ) holds significant relevance for both research and practical applications due to its superior stability under typical conditions. The primary aim of this research is to identify new and stable Ga 2 O 3 polytypes that may exist under zerotemperature and zero-pressure conditions. To achieve this objective, we employ the VASP code to investigate electrical and optical properties, as well as stability assessments. Additionally, we examine phonon and thermal properties, including heat capacity, for all polytypes. This study also encompasses the computation of full elastic tensors and elastic moduli for all polytypes at 0 K, with Poisson's and Pugh's ratios confirming their ductile nature. Furthermore, we present the first ever report on the Raman-and infrared (IR)-active modes of these stable Ga 2 O 3 polytypes. Our findings reveal that these mechanically and dynamically stable Ga 2 O 3 polytypes exhibit semiconductive properties, as evidenced by electronic band structure investigations. This research offers valuable insights into the optical characteristics of Ga 2 O 3 polytypes with potential applications spanning various fields.

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Section: Structural Parametersmentioning

confidence: 99%

Investigating Stable Low-Energy Gallium Oxide (Ga₂O₃) Polytypes: Insights into Electronic and Optical Properties from First Principles

Devamanoharan,

Venkatachalapathy,

Veerapandy

et al. 2024

ACS Omega

Self Cite

View full text Add to dashboard Cite

show abstract

Computational study on electronic and thermal stability of low energy indium oxide polytypes

Cited by 1 publication

References 13 publications

Investigating Stable Low-Energy Gallium Oxide (Ga₂O₃) Polytypes: Insights into Electronic and Optical Properties from First Principles

Investigating Stable Low-Energy Gallium Oxide (Ga₂O₃) Polytypes: Insights into Electronic and Optical Properties from First Principles

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Computational study on electronic and thermal stability of low energy indium oxide polytypes

Cited by 1 publication

References 13 publications

Investigating Stable Low-Energy Gallium Oxide (Ga2O3) Polytypes: Insights into Electronic and Optical Properties from First Principles

Investigating Stable Low-Energy Gallium Oxide (Ga2O3) Polytypes: Insights into Electronic and Optical Properties from First Principles

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Investigating Stable Low-Energy Gallium Oxide (Ga₂O₃) Polytypes: Insights into Electronic and Optical Properties from First Principles

Investigating Stable Low-Energy Gallium Oxide (Ga₂O₃) Polytypes: Insights into Electronic and Optical Properties from First Principles