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Lead-free halide double perovskites have emerged as a compelling class of materials in this context. Nevertheless, despite their potential utility, thorough investigations into their thermal transport characteristics remain limited. In this systematic investigation, we employ density functional theory (DFT) and post-DFT techniques to elucidate the essential stability parameters, transport properties, and carrier-lattice interactions of the metal halide-based Cs<jats:sub>2<\/jats:sub>MGaBr<jats:sub>6<\/jats:sub> (X\u2009=\u2009Li, Ga) double perovskites. Our assessment of structural stability involves a meticulous description of stability index parameters and the optimization of pristine structures using the GGA-PBE potential. Additionally, we calibrate the electronic structure while taking spin\u2013orbit coupling (SOC) effects into consideration by using a combination of GGA and GGA\u2009+\u2009mBJ potentials. Our findings reveal that the TB-mBJ derived band gaps of 1.82\u00a0eV and 1.78\u00a0eV for Cs<jats:sub>2<\/jats:sub>LiGaBr<jats:sub>6<\/jats:sub> and Cs<jats:sub>2<\/jats:sub>NaGaBr<jats:sub>6<\/jats:sub> reside within the visible spectrum, prompting further investigation into their thermal transport characteristics. Moreover, we analyze the phonon characteristics and vibrational modes, extending our investigation\u00a0to examine the electron\u2013phonon coupling strength. The scrutiny of the Fr\u00f6hlich coupling constant and the Feynman polaron radius unveils a stronger electron\u2013phonon coupling strength. In the domain of thermoelectrics, the significant figure of merit (zT) values of 1.08 and 1.04 for Cs<jats:sub>2<\/jats:sub>LiGaBr<jats:sub>6<\/jats:sub> and Cs<jats:sub>2<\/jats:sub>NaGaBr<jats:sub>6<\/jats:sub>, respectively, emphasize the considerable potential of these materials for deployment in renewable energy applications. Furthermore, our computational investigation into optical properties, including the dielectric constant, optical absorption, and refractive index, demonstrates optimal performance within the visible spectrum. Specifically, elevated absorption coefficient values of <jats:inline-formula><jats:alternatives><jats:tex-math>$$30\\times 10$$<\/jats:tex-math><mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                  <mml:mrow>\n                    <mml:mn>30<\/mml:mn>\n                    <mml:mo>\u00d7<\/mml:mo>\n                    <mml:mn>10<\/mml:mn>\n                  <\/mml:mrow>\n                <\/mml:math><\/jats:alternatives><\/jats:inline-formula><jats:sup>4<\/jats:sup><jats:inline-formula><jats:alternatives><jats:tex-math>$${{\\text{cm}}}^{-1}$$<\/jats:tex-math><mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                  <mml:msup>\n                    <mml:mrow>\n                      <mml:mtext>cm<\/mml:mtext>\n                    <\/mml:mrow>\n                    <mml:mrow>\n                      <mml:mo>-<\/mml:mo>\n                      <mml:mn>1<\/mml:mn>\n                    <\/mml:mrow>\n                  <\/mml:msup>\n                <\/mml:math><\/jats:alternatives><\/jats:inline-formula> for Cs<jats:sub>2<\/jats:sub>LiGaBr<jats:sub>6<\/jats:sub> and <jats:inline-formula><jats:alternatives><jats:tex-math>$$40\\times 10$$<\/jats:tex-math><mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                  <mml:mrow>\n                    <mml:mn>40<\/mml:mn>\n                    <mml:mo>\u00d7<\/mml:mo>\n                    <mml:mn>10<\/mml:mn>\n                  <\/mml:mrow>\n                <\/mml:math><\/jats:alternatives><\/jats:inline-formula><jats:sup>4<\/jats:sup><jats:inline-formula><jats:alternatives><jats:tex-math>$${{\\text{cm}}}^{-1}$$<\/jats:tex-math><mml:math xmlns:mml=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                  <mml:msup>\n                    <mml:mrow>\n                      <mml:mtext>cm<\/mml:mtext>\n                    <\/mml:mrow>\n                    <mml:mrow>\n                      <mml:mo>-<\/mml:mo>\n                      <mml:mn>1<\/mml:mn>\n                    <\/mml:mrow>\n                  <\/mml:msup>\n                <\/mml:math><\/jats:alternatives><\/jats:inline-formula> for Cs<jats:sub>2<\/jats:sub>NaGaBr<jats:sub>6<\/jats:sub> are noted across visible and infrared spectra, highlighting their promising potential in optoelectronic and solar cell technologies.<\/jats:p>","DOI":"10.1038\/s41598-024-54386-1","type":"journal-article","created":{"date-parts":[[2024,3,6]],"date-time":"2024-03-06T11:02:36Z","timestamp":1709722956000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":88,"title":["Exploring the lead-free halide Cs2MGaBr6 (M\u2009=\u2009Li, Na) double perovskites for sustainable energy applications"],"prefix":"10.1038","volume":"14","author":[{"given":"Mudasir Younis","family":"Sofi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohd Shahid","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Javid","family":"Ali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M. 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