VGU RESEARCH REPOSITORY
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Title: | Effect of DFT methods on electronic structure and K-absorption spectra of InPS4: Detailed studies of the optical, thermoelectric and elastic properties | Authors: | Tuan V Vu A A Lavrentyev B V Gabrelian K F Kalmykova Dat D Vo Tong Duy Hien D M Hoat M Batouche Hai L Luong O Y Khyzhun |
Keywords: | DFT methods;electronic structure;K-absorption spectra;InPS4;elastic property;optical property;thermoelectric property | Issue Date: | 2019 | Publisher: | IOP Science | Source: | https://iopscience.iop.org/article/10.1088/2053-1591/ab4164 | Journal/Book titles: | Materials Research Express | Series/Report no.: | Vol 6(10); | 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. |
Index & Ranking: | SCIE Q2 | URI(1): | http://epub.vgu.edu.vn/handle/dlibvgu/40 | DOI: | https://doi.org/10.1088/2053-1591/ab4164 |
Appears in Collections: | ARTICLE/BOOK PUBLICATION |
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