Table 1.

Materials parameters of BCP, PCBM, Cs₂TiBr₆, and NPB incorporated for these simulations are listed, where each layer thickness is just reported for the first estimation, which will further improve in later stages of the simulation.

Photovoltaic Parameters	Symbol	Unit	BCP	PCBM	Cs2TiBr6	NPB
Thickness	Th	nm	10	300	150	100
Energy Band Gap	Eg	eV	3.5	1.9	1.6	3
Electron Affinity	χ	eV	3.7	3.9	4.47	2.4
Dielectric Permittivity (Relative)	ε	-	10	4	10	3
Effective Density of States at Valence Band	NV	cm−3	2.2 × 1018	2.2 × 1021	1 × 1019	1 × 1021
Effective Density of States at Conduction Band	NC	cm−3	1.8 × 1018	1.8 × 1020	1 × 1019	1 × 1021
Hole Thermal Velocity	Ve	cm/s	1 × 107	1 × 107	1 × 107	1 × 107
Electron Thermal Velocity	Vh	cm/s	1 × 107	1 × 107	1 × 107	1 × 107
Electron Mobility	μe	cm2/V·s	2 × 10−2	1 × 10−1	44	6.1 × 10−5
Hole Mobility	μh	cm2/V·s	2 × 10−3	1.5 × 10−2	2.5	6.1 × 10−4
Uniform Shallow Donor Doping	Nd	cm−3	1 × 1021	1 × 1020	1 × 1013	1 × 1013
Uniform Shallow Acceptor Doping	Na	cm−3	1 × 1010	1 × 1013	0	1 × 1016
Defect Density	Nt	cm−3	1 × 1014	1 × 1014	1 × 1017	1 × 1015