Experimental and DFT study of structural, optical and piezoelectric properties of perovskite SmTaO3 for optoelectronic applications

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Abid Zaman , Kakul Husain , Salhah Hamed Alrefaee , Muawya Elhadi , Naila Mukhtar , Samah Al-Qaisi , Anvar Nurmuhammedov , Naseem Akhter , Vineet Tirth , Ali Algahtani , Amnah Mohammed Alsuhaibani , Moamen S. Refat
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Abstract

Perovskite materials have garnered significant attention due to their versatile structural, electronic, and functional properties, making them ideal candidates for a wide range of technological applications. In this study, we investigate the structural, mechanical, electronic, optical, and piezoelectric properties of SmTaO3 perovskite using a combination of experimental techniques and first-principles calculations. X-ray diffraction analysis confirmed the orthorhombic perovskite structure with a Pbnm space group, supported by high crystallinity and minimal defect levels as indicated by dislocation density and strain analysis. Scanning electron microscopy revealed irregular grain morphology, while energy-dispersive X-ray spectroscopy validated the elemental purity of the sample. Besides, the formation energy is calculated to theoretically confirm the stability of SmTaO3. The material's electronic structure demonstrated metallic behavior with overlapping valence and conduction bands at the Fermi level. Mechanical property analysis highlighted structural stability and moderate anisotropy, with optical studies revealing high UV reflectivity and absorption. Notably, the piezoelectric stress coefficients showed significant anisotropy, suggesting SmTaO3's potential for applications in sensors and energy harvesting devices. These findings establish SmTaO3 as a promising material for optoelectronic devices.

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来源期刊
Journal of Physics and Chemistry of Solids
Journal of Physics and Chemistry of Solids 工程技术-化学综合
CiteScore
7.80
自引率
2.50%
发文量
605
审稿时长
40 days
期刊介绍: The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.
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