Table 1 Details for the 14 hypothetical HOIPs.
From: Discovery of Pb-free hybrid organic–inorganic 2D perovskites using a stepwise optimization strategy
Chemical formula | EgGGA(eV) | EgHSE06(eV) | mh* | me* | D/I | Targeted application |
|---|---|---|---|---|---|---|
(CH3(CH2)4NH3)2C4H7NH3Sn2Cl7 | 2.02 | 3.02 | 0.24 | 0.03 | D | LED |
(C6H5CH2NH3)2C5NH12Sn2Cl7 | 1.95 | 2.8 | 0.24 | 0.04 | D | LED |
(CH3(CH2)7NH3)2NH3OHSn2Cl7 | 2.04 | 2.85 | 0.17 | 0.02 | D | LED |
(OH(CH2)4NH3)2Br(CH2)2NH3Sn2Cl7 | 2.03 | 2.81 | 0.21 | 0.02 | D | LED |
(C7N2H7)2C5OH11Sn2Br7 | 1.96 | 2.7 | 0.12 | 0.05 | D | LED |
(COOHC6H10CH2NH3)2C3OH7Sn2Cl7 | 1.91 | 2.71 | 0.17 | 0.1 | D | LED |
(I(CH2)4NH3)2F(CH2)2NH3Sn2Cl7 | 1.93 | 2.75 | 0.19 | 0.05 | D | LED |
(OH(CH2)4NH3)2C3N2H5Ge2I7 | 0.68 | 1.25 | 0.06 | 0.04 | D | PV |
(CH3CH2NH3)2C4H7NH3Ge2I7 | 0.67 | 1.28 | 0.08 | 0.07 | D | PV |
((CH3)2CHCH2NH3)2OH(CH2)2NH3Sn2I7 | 0.76 | 1.35 | 0.03 | 0.02 | D | PV |
(C4SH3CH2NH3)2C3N2H5Sn2I7 | 0.87 | 1.44 | 0.08 | 0.02 | D | PV |
(C6H11CH2NH3)2C5OH11Ge2I7 | 0.84 | 1.51 | 0.15 | 0.24 | D | PV |
((CH3)2CHCH2NH3)2C(NH2)3Sn2I7 | 0.61 | 1.2 | 0.24 | 0.03 | D | PV |
(I(CH2)2NH3)2C5NH12Sn2I7 | 0.78 | 1.37 | 0.15 | 0.05 | D | PV |
