Table 2 Details for well-known existing HOIPs based on an RP structure with n = 2.

From: Discovery of Pb-free hybrid organic–inorganic 2D perovskites using a stepwise optimization strategy

Formula

cEgCal. (eV)

EgExp. (eV)

Targeted application

(BA)2(MA)Pb2I7

1.98a,3, 1.58a,B,5,

1.25a,M,5,

1.88a,14, 2.48 b,17

1.9-2.171–20

 

(BA)2(MA)Sn2I7

0.795 a,24, 1.5 b,23

1.6421–24

 

(BA)2(MA)Sn2I6.86Cl0.14

0.821 a,24

–

 

(PEA)2(MA)Pb2I7

–

1.95–2.1719,25–35

 

(PEA)2(MA)Sn2I7

–

1.836

 

(IPA)3Sn2I7

–

2.122

 

(AVA)2(MA)Pb2I7

2.05 b,37

2.3637

 

(BA)2(MA)Pb2Br7

–

2.8538–40

LED

(BA)2(FA)Pb2Br7

–

2.8641

LED

(BA)2(FA)Pb2I7

2.54 b,17

2.14–2.1617,41

 

(BA)2(MA)Sn2Br7

–

2.1941

 

(BA)2(MA)Sn2I7

–

1.64–1.8321,41

 

(BA)2(FA)Sn2I7

–

1.78–1.8442,43

 

(BA)2(MA)Pb2Cl7

–

3.5742

 

(BA)2(FA)Pb2Cl7

–

3.542

 

(BA)2(GA)Pb2Cl7

2.55 b,17

2.1717

 

(BA)2CsPb2Br7

1.43 a,44

2.61–2.8942,44

LED

(PA)2(MA)Pb2I7

–

2.12–2.1845–48

 

(HA)2(MA)Pb2I7

1.01 a,40

2.1–2.1640,46,48–50

 

(HA)2CsPb2I7

–

2.2250

 

(HA)2(AA)Pb2I7

–

2.250

 

(HA)2(FA)Pb2I7

–

2.1350

 

(HA)2(DMA)Pb2I7

–

2.1850

 

(BA)2(DMA)Pb2I7

2.60 b,17

2.1817

 

(HA)2(EA)Pb2I7

–

2.1950

 

(HA)2(GA)Pb2I7

–

2.1950

 

(PBA)2CsPb2I7

–51

−51

 

(NEA)2(FA)Pb2Br7

–

3.0352

 

(EA)2(MA)Pb2I7

–

1.8919,47

 

(BA)2(MA)Ge2I7

–

1.8353

 

PEA(RbxCs1-x)Pb2Br7

–54

–54

 

(BA)2CsAgBiBr7

2.38 a,55

2.3855

 

(HPA)2(MA)Pb2Br7

1.46 a,40

2.740

LED

(OA)2(MA)Pb2Br7

1.5 a,40,2.02 a,56

2.05–2.7140,56

LED

(IBA)2(MA)Pb2I7

–

1.98–2.3557,58

 

(PEA)2(FA)Sn2I7

–59

–59

 

(PPA)2(MA0.5FA0.5)Pb2I7

–

2.260

 

(TPMA)2(MA)Pb2I7

–

1.9931

 

(IAA)2(MA)Pb2I7

–

2.458

 

(OA)2(FA)Sn2I7

–

1.4343

PV

(DA)2(FA)Sn2I7

–

1.5443

 

(ADA)2(FA)Pb2I7

2.42 b,61

2.0661

 

(ADAM)2(FA)Pb2I7

2.21 b,61

2.2161

 

(CMA)2(MA)Pb2I7

–

2.1362

 

(BZA)2(MA)Pb2I7

–

1.9219

 

(IM)2(MA)Pb2I7

–

1.9919

 

(OA)2(MA)Pb2I7

0.99 a,40

2.1640

 

(HA)2(MA)Pb2Br7

1.6 a,40

2.7440

LED

  1. The superscript attached to the band gap values stands for supplementary references that are available in the Supplementary Information. Note that the reference numbering differs from that for references in the manuscript. The superscript numbers with no band gap data represent HOIPs that are synthesized with no band gap value reported. The last column indicates entries that fulfill the selection criterion that we adopted for LED and PV applications in the NSGA-II/MOBO screening process.
  2. aGGA.
  3. bHybrid functional.
  4. cOptical band gap.
  5. BBulk structure.
  6. MMonolayer structure.
Back to article page