The pressure-induced mechanical and optoelectronic behavior of cubic perovskite PbSnO3 via ab-initio investigations |
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Authors: | NA Noor Q Mahmood M Rashid Bakhtiar Ul Haq A Laref |
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Affiliation: | 1. Centre for High Energy Physics, University of the Pu1Qnjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistan;2. Institute of Physics, GC University Lahore, 54000, Pakistan;3. Department of Physics, COMSATS Institute of Information Technology, 44000 Islamabad, Pakistan;4. Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia;5. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia;6. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia |
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Abstract: | The density functional theory based full-potential linear-augmented-plane-wave plus local-orbital method has been used to study the physical properties of PbSnO3 in hypothetical cubic perovskite. An external pressure up to 40?GPa has been applied on PbSnO3 to realize the variation in its electronic band structure and the subsequent optical properties. The stability of the PbSnO3 has been investigated by the mechanical properties, the enthalpy of formation and Goldschmidt tolerance factor. Moreover, the Born criteria have been adopted to justify the mechanical stability of the PbSnO3 perovskite. We show that the electronic bandgap of PbSnO3 can be tailored from indirect to direct band gap at high symmetry (X-X) direction at an external pressure of magnitude ~ 26?GPa. The effect of pressure on the optical properties has been studied in terms of dielectric function, absorption, refraction, reflection, and optical loss factor. The application of hydrostatic pressure has shifted the maximum absorption toward the visible range, revealing that PbSnO3 can be used for high- pressure optoelectronic applications. |
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Keywords: | Direct bandgap semiconductors Density functional theory Attenuation of light Optical device applications |
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