and in the expression of A , they approximately cancel each other. Furthermore, increases with and c, while r$_{v}$ decreases with and c. Hence, their product in the expression of A also becomes almost and c independent, except for the case of c = 10 $^{3}$. I Sec. Ill, we show from a comparison of 3D-ME and 3D-KMC simulation results for a large number of devices with varying materials parameters and layer thicknesses, studied for a wide application-relevant voltage and temperature range, that a satisfactory agreement is obtained when simply using a constant value A = 0.024 – 0.005, combined with B 0.154. This finding significantly reduces the computational cost in 3D-ME modeling, because instead of updating for all molecular sites during each iteration step, it is t o a good approximation allowed t o use a single value for the entire device. In realistic devices, it is possible that the DOS of the HOMO and LUMO have different widths, i.e. e . In this case, by benchmarking the 3D-ME results with 3D-KMC, we find that using an effective e = min(u $^{e}$, u ) in Eq. (14) yields a good agreement. We ew this as a result of the different roles of the two carriers: the carriers on molecules with the larger will be “trapped” and the recombination is most likely due t o capture of the more mobile other type of carrier, on molecules with a smaller . In this section, the results of device simulations using the bipolar 3D-ME model are compared with the results of 3D-KMC simulation results. We also show simulation results for V < where only the 3D-ME model can be used. The simulations were carried out using a constant recombination prefactor 7 , of the form given by Eq. (14), and with the optimized parameters A = 0.024 and B = 0.154 as explained in the previous section. As an example, we study 100 nm thick devices, with the layer structure shown in Fig. 3A. We assume a lattice constant a = 1 nm, hopping attempt frequency = 3.3 x 10 10 s _ , relative dielectric constant = 3, and temperature T = 290 K. The HOMO Ill) 3D bipolar device simulations A . CURRENT DENSITY- VOLTAGE CHARACTERISTICS AND PROFILES OF THE CHARGE CARRIER CONCENTRATION, RECOMBINATION RATE, AND ELECTRIC FIELD