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Phys.: Condens. Matter"],"published-print":{"date-parts":[[2023,10,30]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Inspired by the exceptional charge transport properties and ultra-low thermal conductivity of halide perovskite, we investigate the electronic nature, thermal transport, and thermoelectric properties for Ruddlesden\u2013Popper all-inorganic perovskite, Cs<jats:sub>2<\/jats:sub>SnI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> and Cs<jats:sub>2<\/jats:sub>PbI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> monolayers, using first-principles calculations. During the calculations, spin\u2013orbit coupling has been considered for electronic transport as well as thermoelectric properties. The results show that the Cs<jats:sub>2<\/jats:sub>SnI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> and Cs<jats:sub>2<\/jats:sub>PbI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> monolayers exhibit high carrier mobility and low thermal conductivity. Stronger phonon\u2013phonon interaction is responsible for the fact that thermal conductivity of Cs<jats:sub>2<\/jats:sub>SnI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> monolayer is much lower than that of Cs<jats:sub>2<\/jats:sub>PbI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> monolayer. At 700 K, the values of the figure of merit (<jats:italic>ZT<\/jats:italic>) for the n-type doped Cs<jats:sub>2<\/jats:sub>SnI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> and Cs<jats:sub>2<\/jats:sub>PbI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> monolayers are about 1.05 and 0.32 at the optimized carrier concentrations 5.42 \u00d7 10<jats:sup>12<\/jats:sup> cm<jats:sup>\u22122<\/jats:sup> and 9.84 \u00d7 10<jats:sup>12<\/jats:sup> cm<jats:sup>\u22122<\/jats:sup>. Moreover, when spin\u2013orbit coupling is considered, the corresponding <jats:italic>ZT<\/jats:italic> values are enhanced to 2.73 and 1.98 at 5.27 \u00d7 10<jats:sup>11<\/jats:sup> cm<jats:sup>\u22122<\/jats:sup> and 6.16 \u00d7 10<jats:sup>11<\/jats:sup> cm<jats:sup>\u22122<\/jats:sup>. These results signify that Cs<jats:sub>2<\/jats:sub>SnI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> and Cs<jats:sub>2<\/jats:sub>PbI<jats:sub>2<\/jats:sub>Cl<jats:sub>2<\/jats:sub> monolayers are promising thermoelectric candidates.<\/jats:p>","DOI":"10.1088\/1361-648x\/ace8e1","type":"journal-article","created":{"date-parts":[[2023,7,19]],"date-time":"2023-07-19T18:40:01Z","timestamp":1689792001000},"page":"435703","update-policy":"https:\/\/doi.org\/10.1088\/crossmark-policy","source":"Crossref","is-referenced-by-count":8,"title":["First-principles predictions of enhanced thermoelectric properties for Cs<sub>2<\/sub>SnI<sub>2<\/sub>Cl<sub>2<\/sub> and Cs<sub>2<\/sub>PbI<sub>2<\/sub>Cl<sub>2<\/sub> monolayers with spin\u2013orbit coupling"],"prefix":"10.1088","volume":"35","author":[{"given":"Jiajia","family":"Fei","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaojiao","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4598-8326","authenticated-orcid":true,"given":"Jialin","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mingming","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4184-9177","authenticated-orcid":true,"given":"Mengqiu","family":"Long","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"266","published-online":{"date-parts":[[2023,7,31]]},"reference":[{"key":"cmace8e1bib1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.201605884","type":"journal-article","article-title":"Compromise and synergy in high\u2010efficiency thermoelectric materials","volume":"29","author":"Zhu","year":"2017","journal-title":"Adv. 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