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By using first principles calculations, we explored the structural, electronic and optical properties of recently synthesized (PEA)<jats:sub>2<\/jats:sub>PbI<jats:sub>4<\/jats:sub> and (PEA)<jats:sub>2<\/jats:sub>SnI<jats:sub>4<\/jats:sub> organic\u2013inorganic hybrid perovskites to understand the photovoltaic performances of these systems. Our study reveals that both the perovskites are direct band gap semiconductors and possess desirable band gap for solar energy absorption. We have further extended our study to fluoro\u2010, chloro\u2010, and bromo\u2010functionalized phenethylammonium (PEA) cations based [X(X\u00a0=\u00a0F, Cl, Br)PEA]<jats:sub>2<\/jats:sub>A(A\u00a0=\u00a0Pb, Sn)I<jats:sub>4<\/jats:sub> perovskite materials. The halogenated benzene moiety confers an ultrahydrophobic character and protects the perovskites from ambient moisture. The halogen functionalized perovskites remain direct band gap semiconductors and all the perovskites show very strong optical absorption (\u223c7\u00a0\u00d7\u200910<jats:sup>5<\/jats:sup>\u2009cm<jats:sup>\u22121<\/jats:sup>) across UV\u2013visible region. We have further calculated the photo\u2010conversion efficiency (PCE) of both arene and functionalized arene based perovskites. The halogen\u2010functionalized PEA\u2010based perovskites also exhibit high PCE as like pristine ones and finally achieve high PCE of up to 24.30%, making them competitive with other previously reported perovskite\u2010based photovoltaic devices.<\/jats:p>","DOI":"10.1002\/jcc.26731","type":"journal-article","created":{"date-parts":[[2021,8,14]],"date-time":"2021-08-14T12:12:40Z","timestamp":1628943160000},"page":"1982-1990","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":25,"title":["Arene and functionalized arene based two dimensional <scp>organic\u2013inorganic<\/scp> hybrid perovskites for photovoltaic applications"],"prefix":"10.1002","volume":"42","author":[{"given":"Moumita","family":"Kar","sequence":"first","affiliation":[{"name":"Department of Chemistry Visva\u2010Bharati University  Santiniketan 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