AlxGa1-xAs crystals with direct 2 eV band gaps from computational alchemy

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AlxGa1-xAs crystals with direct 2 eV band gaps from computational alchemy

JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)

ID	4495959
Author(s)	Chang, Kuang-Yu Samuel; von Lilienfeld, O. Anatole
Author(s) at UniBasel	Chang, Kuang-Yu von Lilienfeld, Anatole
Year	2018
Year: comment	2018
Title	AlxGa1-xAs crystals with direct 2 eV band gaps from computational alchemy
Journal	Physical Review Materials
Volume	2
Number	7
Pages / Article-Number	073802
Abstract	We use alchemical first order derivatives for the rapid yet robust prediction of band structures. The power of the approach is demonstrated for the design challenge of finding Al x Ga 1 − x As semiconductor alloys with large direct band gap using computational alchemy within a genetic algorithm. Dozens of crystal polymorphs are identified for x > 2 3 with direct band gaps larger than 2:eV according to HSE approximated density functional theory. Based on a single generalized gradient approximated density functional theory band structure calculation of pure GaAs we observe convergence after visiting only ∼ 800 crystal candidates. The general applicability of alchemical gradients is demonstrated for band structure estimates in III-V and IV-IV crystals as well as for H 2 uptake in Sr and Ca-alanate crystals.
Publisher	American Physical Society
ISSN/ISBN	2475-9953
edoc-URL	https://edoc.unibas.ch/68686/
Full Text on edoc	No
Digital Object Identifier DOI	10.1103/PhysRevMaterials.2.073802
ISI-Number	000439435200005
Document type (ISI)	Article

27/04/2024

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