. 2026 Sep 25;16(45):57624–57641. doi: 10.1039/d6ra07055h

Table 2. Calculated energies of H–L and E_gap and H_offset and L_offset (in eV) with respect to perovskites of all studied systems.

Molecules	H (eV)	L (eV)	E _gap (eV)	H _offset	L _offset
REF	−5.04	−1.33	3.72	0.36	2.57
M1	−5.72	−4.10	1.62	−0.32	−0.20
M2	−5.66	−4.13	1.52	−0.26	−0.23
M3	−5.61	−4.13	1.48	−0.21	−0.23
M4	−5.54	−4.11	1.44	−0.14	−0.21
M5	−5.49	−4.11	1.38	−0.09	−0.21
M6	−5.41	−4.07	1.35	−0.01	−0.17
FAPbI₃	−5.40	−3.90

Table 2. Calculated energies of H–L and Egap and Hoffset and Loffset (in eV) with respect to perovskites of all studied systems.