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Enhancement of photovoltaic efficiency in CdSexTe1-x (where 0 <= x <= 1): insights from density functional theory
Loughborough Univ, Dept Chem, Loughborough LE11 3TU, Leics, England.
Loughborough Univ, CREST, Loughborough LE11 3TU, Leics, England.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-3687-4223
Loughborough Univ, Dept Math Sci, Loughborough LE11 3TU, Leics, England.ORCID iD: 0000-0001-8147-431X
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2020 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 32, no 12, article id 125702Article in journal (Refereed) Published
Abstract [en]

Recent advancements in CdTe photovoltaic efficiency have come from selenium grading, which reduces the band gap and significantly improves carrier lifetimes. In this work, density functional theory calculations were performed to understand the structural and electronic effects of Se alloying. Special quasirandom structures were used to simulate a random distribution of Se anions. Lattice parameters decrease linearly as Se concentration increases in line with Vegard's Law. The simulated band gap bowing shows strong agreement with experimental values. Selenium, by itself, does not introduce any defect states in the band gap and no significant changes to band structure around the Gamma point are found. Band offset values suggest a reduction of recombination across the CdSeTe/MgZnO interface at x <= 0.1875, which corresponds with the Se concentration used experimentally. Band structure analysis of two cases x = 0.03125 and x = 0.4375, shows a change from dominant Cd/Te contributions in the conduction band minimum to Cd/Se contributions as Se concentration is increased, hinting at a change in optical transition characteristics. Further calculations of optical absorption spectra suggest a reduced transition probability particularly at higher energies, which confirms experimental predictions that Se passivates the non-radiative recombination centres.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2020. Vol. 32, no 12, article id 125702
Keywords [en]
photovoltaics, density functional theory (DFT), electronic structure, CdTe, thin film, PV, CdSeTe
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-404714DOI: 10.1088/1361-648X/ab5bbaISI: 000508362800002PubMedID: 31770733OAI: oai:DiVA.org:uu-404714DiVA, id: diva2:1396796
Funder
Swedish Research Council, 2017-05447Available from: 2020-02-26 Created: 2020-02-26 Last updated: 2020-02-26Bibliographically approved

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