Physics Maths Engineering
Comparative Investigation of Pressure Effect on Structural Stability, Electronic and Optical Response of LaXO<sub>3</sub> (X = Al, In, Ga) for Optoelectronic Applications
Muhammad Moin,
Abdul Anwar,
Mehrunisa Babar,
Udayabhaskararao Thumu,
Anwar Ali
Peer Reviewed
Related Subjects
Abstract
A first principle study intense on the density functional theory with Heydscuseria-Ernzerhof screened hybrid functional hybrid function (HSEO6) is used to assess the structural, Electronic, elastic, mechanical and optical responses of LaXOlt;subgt;3lt;/subgt; (X = Al, In, Ga) perovskite materials. The compressive investigation under the external static isotropic pressure (P= 0 to 80GaP), phase stability, band structure and their important impact on the optical response of LaAlOlt;subgt;3lt;/subgt;, LaInOlt;subgt;3lt;/subgt; and LaGaOlt;subgt;3lt;/subgt;. Electronic band structure shows that LaXOlt;subgt;3lt;/subgt; (X = Al, In Ga) semiconductor with indirect band gap and an optically inactive response up to 20GPa, while the band gap becomes direct at 80GaP. There are gamma points (G-X-Q) at 80GPa and the band gap changes from indirect to direct nature. Under main desperation physical parameters of perovskite materials are well explained the response of TDOS, PDOS and EPDOS contour plots have been well understood for the full description of the band gap. It is further observed that the external pressure enhanced upto 40GPa both materials are significantly more mechanically stable compared to pristine LaXOlt;subgt;3lt;/subgt; (X = Al, In, Ga) at 0GPa. The optical properties of LaAlOlt;subgt;3lt;/subgt;, LaGaOlt;subgt;3 lt;/subgt;and LaInOlt;subgt;3lt;/subgt;, dielectric coefficient lt;igt;(εlt;subgt;1lt;/subgt;, iεlt;subgt;2lt;/subgt;)lt;/igt; have been employed along with the optical responses like absorption, energy loss function, reflectivity and reflective index are obtained in the energy scale from 0 to 60 eV. It was observed that static dielectric constant decreases with the decrease in optical band gap. The optical tunings under the effect of pressure which are good candidates in practical optoelectronic applications are extensively used and interpreted by the calculation of the dielectric function.
Key Questions
1. What is the primary objective of the study?
The study aims to assess the effects of external static isotropic pressure on the structural stability, electronic band structure, and optical properties of LaXO₃ perovskite materials.
2. How does pressure influence the electronic properties of LaXO₃ perovskites?
The study investigates how varying pressure conditions affect the electronic band structure of LaXO₃ perovskites, including potential changes in band gap and electronic transitions.
3. What impact does pressure have on the optical properties of these materials?
The research examines how pressure-induced modifications in the electronic structure influence the optical response of LaXO₃ perovskites, which is crucial for optoelectronic applications.
4. What computational methods are employed in this study?
The study utilizes first-principles calculations based on density functional theory (DFT) with the Heyd–Scuseria–Ernzerhof (HSE06) screened hybrid functional to evaluate the properties of the materials under study.
Summary
Moin et al. (2024) conduct a first-principles study to investigate the effects of external static isotropic pressure on LaXO₃ perovskite materials, where X denotes Al, In, or Ga. Using density functional theory with the HSE06 hybrid functional, the research examines how pressure influences the structural stability, electronic band structure, and optical properties of these materials. The findings provide insights into the pressure-dependent behavior of LaXO₃ perovskites, which is essential for their potential applications in optoelectronics.
