Computational insights into the structural, electronic, and optoelectronic properties of Sr2MgXO6 (X = S, Se) double perovskites: promising candidates for photovoltaic and optoelectronic applications

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-09-23 DOI:10.1007/s11224-024-02380-8

Sana Ullah, Muhammad Shafiullah, M. Musa Saad H.-E., Malak Azmat Ali

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引用次数: 0

Abstract

This research paper explores the structural stability, electronic properties, and optical properties of Sr₂MgXO₆ (X = S, Se) double perovskite oxides using density functional theory calculations. The positive phonon frequencies affirm the dynamical stability, whereas the negative values of formation energy confirm the thermodynamic stability. Moreover, the tolerance/octahedral factor of value 0.94/0.42 for Sr₂MgSO₆ and 0.91/0.44 for Sr₂MgSeO₆ verify their stability in cubic double perovskites structure. The analysis of mechanical properties and elastic constants highlights their anisotropic nature and decent mechanical stability. This study unveils that Sr₂MgSO₆ and Sr₂MgSeO₆ possess p-type semiconducting behavior with direct band gaps of approximately 1.01 eV and 1.29 eV, respectively. Notably, substituting S with Se leads to an increase in the band gap value. The maximum values of the absorption coefficient were calculated as 13.65 × 10⁴ cm⁻¹ for Sr₂MgSO₆ and 15.69 × 10⁴ cm⁻¹ for Sr₂MgSeO₆. The spectroscopic limited maximum efficiency was found to increase with the thickness. As direct band gap semiconductors with tunable electronic and optical properties, these materials are considered strong candidates for use in photovoltaic and optoelectronic applications.

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.