Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation
This article presents the variation of structural, electronic, thermal and optical properties of a halide perovskite CsYbBr3 with increasing pressure, employing density functional theory. The pressure effect was determined in range of 0–15 GPa. In which stability of CsYbBr3 remains valid, as, verifi...
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doaj-fb8f3eebea1b44289eedd332985d3aa32021-01-30T04:28:19ZengElsevierJournal of Materials Research and Technology2238-78542021-01-0110687696Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigationMuhammad Saeed0Malak Azmat Ali1Shah Murad2Rehan Ullah3Thamraa Alshahrani4A. Laref5G. Murtaza6State Key Laboratory of Nuclear Resources and Environment, East China University of Technology, Nanchang, 330013, People’s Republic of China; College of Nuclear Science and Engineering, East China University of Technology, Nanchang, 330013, ChinaDepartment of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, 19130, Khyber Pakhtunkhwa, Pakistan; Corresponding author.Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, 19130, Khyber Pakhtunkhwa, PakistanDepartment of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, 19130, Khyber Pakhtunkhwa, PakistanDepartment of Physics, College of Science, Princess Nourah Bint Abdulrahman University, 11671, Riyadh, Saudi Arabia; Corresponding author.Department of Physics and Astronomy, College of Sciences, King Saud University, Riyadh, 11451, Saudi ArabiaMaterials Modeling Lab, Department of Physics, Islamia College Peshawar 25120, Khyber Pakhtunkhwa, Pakistan; Department of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, P. O. Box 1664, Alkhobar, 31952, Saudi ArabiaThis article presents the variation of structural, electronic, thermal and optical properties of a halide perovskite CsYbBr3 with increasing pressure, employing density functional theory. The pressure effect was determined in range of 0–15 GPa. In which stability of CsYbBr3 remains valid, as, verified from negative values of enthalpy of formation and phonon dispersion curves. A significant change was observed in lattice constant, bond lengths, bulk modulus and its pressure derivative, volume and ground state energy, with increasing pressure. The calculated electronic properties presented CsYbBr3 as a semiconductor with direct band gap of 3.61 eV. However, pressure rise shift the Yb-d states toward the Fermi level and causes a decrease in band gap. At 12 GPa, CsYbBr3 presents the semi metallic nature while further increase in pressure makes it as metallic. Moreover, Debye temperature (Grüneisen parameter) was observed to increase (decrease) with pressure rise while the lattice thermal conductivity was found to increase. The calculated optical properties exposed the suitability of CsYbBr3 in pressure tunable opto-electronic devices.http://www.sciencedirect.com/science/article/pii/S2238785420321281Halide perovskitePressure effectSemiconductorElectronic propertiesOptical properties |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Muhammad Saeed Malak Azmat Ali Shah Murad Rehan Ullah Thamraa Alshahrani A. Laref G. Murtaza |
spellingShingle |
Muhammad Saeed Malak Azmat Ali Shah Murad Rehan Ullah Thamraa Alshahrani A. Laref G. Murtaza Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation Journal of Materials Research and Technology Halide perovskite Pressure effect Semiconductor Electronic properties Optical properties |
author_facet |
Muhammad Saeed Malak Azmat Ali Shah Murad Rehan Ullah Thamraa Alshahrani A. Laref G. Murtaza |
author_sort |
Muhammad Saeed |
title |
Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation |
title_short |
Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation |
title_full |
Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation |
title_fullStr |
Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation |
title_full_unstemmed |
Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation |
title_sort |
pressure induced structural, electronic, optical and thermal properties of csybbr3, a theoretical investigation |
publisher |
Elsevier |
series |
Journal of Materials Research and Technology |
issn |
2238-7854 |
publishDate |
2021-01-01 |
description |
This article presents the variation of structural, electronic, thermal and optical properties of a halide perovskite CsYbBr3 with increasing pressure, employing density functional theory. The pressure effect was determined in range of 0–15 GPa. In which stability of CsYbBr3 remains valid, as, verified from negative values of enthalpy of formation and phonon dispersion curves. A significant change was observed in lattice constant, bond lengths, bulk modulus and its pressure derivative, volume and ground state energy, with increasing pressure. The calculated electronic properties presented CsYbBr3 as a semiconductor with direct band gap of 3.61 eV. However, pressure rise shift the Yb-d states toward the Fermi level and causes a decrease in band gap. At 12 GPa, CsYbBr3 presents the semi metallic nature while further increase in pressure makes it as metallic. Moreover, Debye temperature (Grüneisen parameter) was observed to increase (decrease) with pressure rise while the lattice thermal conductivity was found to increase. The calculated optical properties exposed the suitability of CsYbBr3 in pressure tunable opto-electronic devices. |
topic |
Halide perovskite Pressure effect Semiconductor Electronic properties Optical properties |
url |
http://www.sciencedirect.com/science/article/pii/S2238785420321281 |
work_keys_str_mv |
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