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Deformation-induced band gap variation in phosphorene: tight-binding model vs. first-principles simulations
NAS Ukraine, Ukraine.
Linköping University, Department of Science and Technology, Laboratory of Organic Electronics. Linköping University, Faculty of Science & Engineering.
NAS Ukraine, Ukraine.
NAS Ukraine, Ukraine.
2024 (English)In: Molecular Crystals and Liquid Crystals, ISSN 1542-1406, E-ISSN 1563-5287, Vol. 768, no 9, p. 238-250Article in journal (Refereed) Published
Abstract [en]

We focus on estimating the influences of uniaxial tensile and shear strains on a band gap in the electronic structure of monolayer black phosphorus. To study numerically the dependence of the band gap on the deformation type and strength, we apply two approaches: the tight-binding model (with the exponential and inversely quadratic strain-induced bond-length-dependent hoppings) and the density-functional-theory-based calculations. Both approaches corroborated that phosphorene as a direct semiconductor in the unstrained state can become a semimetal at certain types and strengths of deformations. The critical values of the semiconductor-semimetal transition are different depending on approximations and model parameters.

Place, publisher, year, edition, pages
TAYLOR & FRANCIS LTD , 2024. Vol. 768, no 9, p. 238-250
Keywords [en]
Band gap; density of states; phosphorene; strain
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-203758DOI: 10.1080/15421406.2024.2348204ISI: 001225608600001Scopus ID: 2-s2.0-85193382181OAI: oai:DiVA.org:liu-203758DiVA, id: diva2:1861523
Note

Funding Agencies|National Academy of Sciences of Ukraine [2022-2026, 0122U002396]

Available from: 2024-05-28 Created: 2024-05-28 Last updated: 2025-01-16Bibliographically approved

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Sahalianov, Ihor
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Laboratory of Organic ElectronicsFaculty of Science & Engineering
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