DFT Insight into The Optoelectronic Potential of XMgBr3 (X= Cs, K, Rb) Halide Perovskites

DFT Insight into The Optoelectronic Potential of XMgBr3 (X= Cs, K, Rb) Halide Perovskites | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article DFT Insight into The Optoelectronic Potential of XMgBr3 (X= Cs, K, Rb) Halide Perovskites Amjad Almunyif, Shabir Ali, Sarah A. Alsalhi, Ahdab K. Althukair, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8502141/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract Due to their appropriate band gaps, structure stability, and abundance on earth and low toxicity, halide perovskites have gained much interest as promising materials in optoelectronics in a broad application. In the paper, the structural, elastic, electronic, mechanical and optical properties of XMgBr 3 (X = Cs, K, Rb) halide perovskites are thoroughly studied using the framework of the density functional theory (DFT). To investigated the electronic properties to obtain the correct estimation of the band-gap PBE-GGA, TB-mBJ and HSE06 potentials were applied. In addition, optical analysis of the response of their systems is performed on the basis of the dielectric function, refractive index, reflectivity, optical conductivity, and absorption coefficient in a broad photon-energy spectrum. The obtained the elastic constants and the mechanical parameters obtained prove that these materials are mechanically stable, ductile, and possess rather low stiffness. The findings indicate desirable optoelectronic properties, which tends to support the use of XMgBr 3 (X = Cs, K, Rb) halide perovskites in high-technological electronic and optoelectronic systems. The experimental results are an excellent theoretical contribution to the experimental investigation and instrumentation in the future. Structural Optoelectronics Elastic properties Halide perovskites DFT-analysis Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-8502141","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":592396650,"identity":"71c05288-1cf9-4a19-96a6-a5e1b9fe1cc6","order_by":0,"name":"Amjad Almunyif","email":"","orcid":"","institution":"Princess Nourah bint Abdulrahman University","correspondingAuthor":false,"prefix":"","firstName":"Amjad","middleName":"","lastName":"Almunyif","suffix":""},{"id":592396652,"identity":"f8b2cd42-7b98-42b8-be6a-699125122ed3","order_by":1,"name":"Shabir Ali","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAAzklEQVRIiWNgGAWjYDACCQY2hgQGmwTGBhCPjXgtaUAtzKRoYWA4nMDAQKwW+dnNzx483HM+j3lG/gGGD2WHGfhnN+DXYnDnmLlBwrPbxYwzkhkYZ5w7zCBx5wABLRIJZhIJB24nNgK1MPO2HQaJEHDYjPRvQC3nIFr+EqOF4UYOyJYDEC2MxGgxuJFTbpBwILmYseexwcGec+k8EjcIO2zbwx8H7PIM2xMfPvhRZi3HP4OQw2DAsIGB4QCQ5iFSPcg64pWOglEwCkbBSAMAb/VGQn4FVREAAAAASUVORK5CYII=","orcid":"","institution":"Beijing University of Technology","correspondingAuthor":true,"prefix":"","firstName":"Shabir","middleName":"","lastName":"Ali","suffix":""},{"id":592396653,"identity":"153ae29a-0111-40b9-bba1-0d015e24d0ae","order_by":2,"name":"Sarah A. 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In the paper, the structural, elastic, electronic, mechanical and optical properties of XMgBr\u003csub\u003e3\u003c/sub\u003e (X\u0026thinsp;=\u0026thinsp;Cs, K, Rb) halide perovskites are thoroughly studied using the framework of the density functional theory (DFT). To investigated the electronic properties to obtain the correct estimation of the band-gap PBE-GGA, TB-mBJ and HSE06 potentials were applied. In addition, optical analysis of the response of their systems is performed on the basis of the dielectric function, refractive index, reflectivity, optical conductivity, and absorption coefficient in a broad photon-energy spectrum. The obtained the elastic constants and the mechanical parameters obtained prove that these materials are mechanically stable, ductile, and possess rather low stiffness. The findings indicate desirable optoelectronic properties, which tends to support the use of XMgBr\u003csub\u003e3\u003c/sub\u003e (X\u0026thinsp;=\u0026thinsp;Cs, K, Rb) halide perovskites in high-technological electronic and optoelectronic systems. 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