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VGU RESEARCH REPOSITORY


Please use this identifier to cite or link to this item: https://epub.vgu.edu.vn/handle/dlibvgu/40
DC FieldValueLanguage
dc.contributor.authorTuan V Vuen_US
dc.contributor.authorA A Lavrentyeven_US
dc.contributor.authorB V Gabrelianen_US
dc.contributor.authorK F Kalmykovaen_US
dc.contributor.authorDat D Voen_US
dc.contributor.authorTong Duy Hienen_US
dc.contributor.authorD M Hoaten_US
dc.contributor.authorM Batoucheen_US
dc.contributor.authorHai L Luongen_US
dc.contributor.authorO Y Khyzhunen_US
dc.date.accessioned2020-03-12T16:53:36Z-
dc.date.available2020-03-12T16:53:36Z-
dc.date.issued2019-
dc.identifier.citationhttps://iopscience.iop.org/article/10.1088/2053-1591/ab4164en_US
dc.identifier.urihttp://epub.vgu.edu.vn/handle/dlibvgu/40-
dc.description.abstractThe effect of exchange-correlation potential on InPS4 electronic structure was studied by applying GGA, GGA + U, mBJ, and mBJ + U potentials in the Kohn–Sham framework. The use of mBJ + U in full potential APW + lo method results in reliable K-absorption spectrum, which consists of nearly full experimental peaks of right intensity. The remarkable discrepancy between ${\varepsilon }_{1}^{\perp }(\omega )$ and ${\varepsilon }_{1}^{\parallel }(\omega )$ occurs at 0 eV, 4 eV, 6 eV, and 9.5 eV, indicating the strong anisotropic optical properties of InPS4 at these energy levels. At 4 eV, ${\varepsilon }_{2}^{\parallel }(\omega )$ is 37% higher than ${\varepsilon }_{2}^{\perp }(\omega ).$ The optical absorption of InPS4 has high order of 105cm−1 magnitude for wide energy range, at least within 4–20 eV. The difference in extinction coefficient ${k}^{\perp }(\omega )$ and ${k}^{\parallel }(\omega )$ is 30%–50% at 4 eV, 6 eV, 8 eV, and 11 eV. The figure of merit ZT of InPS4 is rather low. At n = 8 × 1018 cm−3, ZT achieves its highest value of about 0.8–1. InPS4 is a p-type semiconductor for chemical potential μ ranging from 0 eV to about 1.6 eV, but it is an n-type semiconductor for μ of about 1.6–2.7 eV. The Poisson's ratio is equal to 0.26 and B/G $\cong $ 1.75. Indium thiophosphate InPS4 possesses rather low deformation resistance with the Young and shear moduli of 38.47 GPa and 15.27 GPa, respectively.en_US
dc.language.isoenen_US
dc.publisherIOP Scienceen_US
dc.relation.ispartofMaterials Research Expressen_US
dc.relation.ispartofseriesVol 6(10);-
dc.subjectDFT methodsen_US
dc.subjectelectronic structureen_US
dc.subjectK-absorption spectraen_US
dc.subjectInPS4en_US
dc.subjectelastic propertyen_US
dc.subjectoptical propertyen_US
dc.subjectthermoelectric propertyen_US
dc.titleEffect of DFT methods on electronic structure and K-absorption spectra of InPS4: Detailed studies of the optical, thermoelectric and elastic propertiesen_US
dc.typeArticleen_US
dc.identifier.doi10.1088/2053-1591/ab4164-
dc.relation.journaltypeSCIE Q2en_US
item.languageiso639-1other-
item.grantfulltextnone-
item.fulltextNo Fulltext-
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