VGU RESEARCH REPOSITORY
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https://epub.vgu.edu.vn/handle/dlibvgu/40
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Tuan V Vu | en_US |
dc.contributor.author | A A Lavrentyev | en_US |
dc.contributor.author | B V Gabrelian | en_US |
dc.contributor.author | K F Kalmykova | en_US |
dc.contributor.author | Dat D Vo | en_US |
dc.contributor.author | Tong Duy Hien | en_US |
dc.contributor.author | D M Hoat | en_US |
dc.contributor.author | M Batouche | en_US |
dc.contributor.author | Hai L Luong | en_US |
dc.contributor.author | O Y Khyzhun | en_US |
dc.date.accessioned | 2020-03-12T16:53:36Z | - |
dc.date.available | 2020-03-12T16:53:36Z | - |
dc.date.issued | 2019 | - |
dc.identifier.citation | https://iopscience.iop.org/article/10.1088/2053-1591/ab4164 | en_US |
dc.identifier.uri | http://epub.vgu.edu.vn/handle/dlibvgu/40 | - |
dc.description.abstract | The 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.iso | en | en_US |
dc.publisher | IOP Science | en_US |
dc.relation.ispartof | Materials Research Express | en_US |
dc.relation.ispartofseries | Vol 6(10); | - |
dc.subject | DFT methods | en_US |
dc.subject | electronic structure | en_US |
dc.subject | K-absorption spectra | en_US |
dc.subject | InPS4 | en_US |
dc.subject | elastic property | en_US |
dc.subject | optical property | en_US |
dc.subject | thermoelectric property | en_US |
dc.title | Effect of DFT methods on electronic structure and K-absorption spectra of InPS4: Detailed studies of the optical, thermoelectric and elastic properties | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.1088/2053-1591/ab4164 | - |
dc.relation.journaltype | SCIE Q2 | en_US |
item.fulltext | No Fulltext | - |
item.languageiso639-1 | other | - |
item.grantfulltext | none | - |
Appears in Collections: | ARTICLE/BOOK PUBLICATION |
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