DFT insights into bandgap engineering of lead-free LiMCl 3 (M = Mg, Be) halide perovskites for optoe...
DFT insights into bandgap engineering of lead-free LiMCl 3 (M = Mg, Be) halide perovskites for optoelectronic device applications
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Publisher
England
Journal title
Language
English
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Publisher
England
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Scope and Contents
Contents
In this theoretical analysis, the pressure-dependent structural, electronic, mechanical, and optoelectronic properties of LiMCl
(M = Mg, Be) have been calculated using density functional theory within the framework of the GGA PBE and hybrid HSE06 functional. At ambient pressure, the calculated lattice parameters of LiMCl
match well with previ...
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Full title
DFT insights into bandgap engineering of lead-free LiMCl 3 (M = Mg, Be) halide perovskites for optoelectronic device applications
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Record Identifier
TN_cdi_pubmed_primary_40011532
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmed_primary_40011532
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E-ISSN
2045-2322
DOI
10.1038/s41598-025-90621-z
