01866nas a2200217   4500008004100000022001400041245015400055210006900209260000900278300000900287490000700296520107200303100002101375700001801396700002001414700001201434700002001446700002801466700002301494856013101517       2021                        eng d  a2045-232200aElectronic and optical properties of vacancy ordered double perovskites A(2)BX(6) (A=Rb, Cs; B=Sn, Pd, Pt; and X=Cl, Br, I): a first principles study0 aElectronic and optical properties of vacancy ordered double pero  cMAR   a69650 v113 a<p>The highly successful PBE functional and the modified Becke-Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A(2)BX(6) (A=Rb, Cs; B=Sn, Pd, Pt; X=Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9-1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.</p>1 aFaizan, Muhammad1 aBhamu, K., C.1 aMurtaza, Ghulam1 aHe, Xin1 aKulhari, Neeraj1 aAL-Anazy, Murefah, Mana1 aKhan, Shah, Haidar  uhttps://library.ncl.res.in/content/electronic-and-optical-properties-vacancy-ordered-double-perovskites-a2bx6-arb-cs-bsn-pd-pt