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Structural and electronic properties of the random alloy ZnSexS1-x
Asia Pacific Center for Theoretical Physics, Pohang, Korea.
Örebro University, School of Science and Technology. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bengaluru, India; CSIR-National Institute for Interdisciplinary Science and Technology (CSIR-NIIST), Industrial Estate P.O., Pappanamcode, Thiruvananthapuram, India.
Asia Pacific Center for Theoretical Physics, Pohang, Korea; Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden; Department of Physics, POSTECH, Pohang, Korea.
2022 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 105, no 18, article id 184201Article in journal (Refereed) Published
Abstract [en]

In this article we employ density functional theory in the generalized gradient approximation to investigate the structural and electronic properties of the solid solution alloy ZnSexS1-x in the wurtzite structure. We analyzed the character of the bond lengths and angles at the atomic scale, using a supercell approach that does not impose any constraint on the crystal potential. We show that the bond lengths of pristine ZnS and ZnSe compounds are almost preserved between nearest neighbors, which is different from what would be anticipated if Vegard's law were valid at the atomic level. We also show that bond lengths start behaving in accordance with Vegard's law from the third shell of nearest neighbors onward, which in turn determines the average lattice parameters of the alloys determined by diffraction experiments. Fundamental building blocks around the anions are identified and are shown to be nonrigid but still volume preserving. Finally, the geometrical analysis is connected to the trend exhibited by the electronic structure, and in particular by the band gap. The latter is found to exhibit a small deviation from linearity with respect to the Se concentration, in accordance with available experimental data. By assuming a quadratic dependence, we can extract a bowing parameter and analyze various contributions to it with various calculations under selected constraints. The structural deformation in response to the doping process is shown to be the driving force behind the deviation from linearity. The difference in stiffness between ZnS and ZnSe is shown to play a key role in the asymmetric behavior of the bowing parameter observed in the S-rich and Se-rich regions.

Place, publisher, year, edition, pages
American Physical Society , 2022. Vol. 105, no 18, article id 184201
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:oru:diva-99593DOI: 10.1103/PhysRevB.105.184201ISI: 000804768100002OAI: oai:DiVA.org:oru-99593DiVA, id: diva2:1670040
Funder
Swedish Research Council, 2018-05973EU, European Research Council, 854843
Note

Funding agencies:

Science and Engineering Research Board, Department of Science and Technology

Council of Scientific & Industrial Research (CSIR) - India

Jamsetji Tata Trust

National Research Foundation (NRF) of Korea - Korean government through the Ministry of Science and Technology Information and Communication (MSIT) 2020R1A2C101217411

JRG program at the APCTP through the Science and Technology Promotion Fund

Lottery Fund of the Korean Government

Gyeongsangbuk-do Province

Pohang City

Available from: 2022-06-15 Created: 2022-06-15 Last updated: 2022-06-15Bibliographically approved

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Eriksson, O.

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