Abstract
The double perovskite A2BB'X6, including all-inorganic and hybrid organic inorganic composition, show great potential applica-tions. The role of A cations (organic molecules or inorganic ions) in double perovskite is distinct from that in standard perovskite. Therefore, we carried out systematic analyses on the geometric and electronic structures of Cs2AgBiBr6 and (MA)2AgBiBr6 (MA=CH3NH3) double perovskite. Cs2AgBiBr6 maintains the standard cubic double perovskite lattice. While MA molecules pre-fer to align with [110] direction in (MA)2AgBiBr6 and give birth to the obvious lattice distortion. The band gap of (MA)2AgBiBr6 is slightly less than that of Cs2AgBiBr6. Because of the spherical or quasi-spherical wave functions of the s/d orbitals, the lattice distortion and the transverse shift between Ag/Bi and Br induced by MA molecules don't change the composition of the band edges. But the complex bonding interactions between MA and the inorganic frameworks make the Ag-Br or Bi-Br bond lengths no longer one identical value, so the bond strength and the energy level of each bonding states are dispersed and the band is ex-panded, which reduces the band gap of the hybrid organic inorganic double perovskite (MA)2AgBiBr6. Making the role of A cati-ons in A2BB'X6 double perovskite clear, we could find excellent double perovskite to put forward their applications.
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