Fig. 3: Computational study of DOS effects in Heaviside model. | Nature Communications

Fig. 3: Computational study of DOS effects in Heaviside model.

From: Improving organic photovoltaic cells by forcing electrode work function well beyond onset of Ohmic transition

Fig. 3

a Fermi-level pinning plot for semiconductor with Heaviside DOS (5.85 eV; 5.5 × 1020 eV–1 cm–3) convoluted with variable Gaussian width σ: Effective work function against vacuum work function of electrode. Red cross marks Heaviside energy EHS. Other crosses mark valence-band-edge energy EV set up by corresponding σ. b Plot of hole density against ϕ offset by EHS, for the cases in (a), at z = 8 Å (i.e., middle of ML0), 24 Å (ML1), and 56 Å (ML3). c Fermi-level pinning plot for Heaviside DOS where only ML0 is convoluted with variable Gaussian width σo. d Plot of hole density against ϕ offset by EHS, for the cases in (c). ϕeff is evaluated at z = 15 nm. Other parameters: semiconductor dielectric constant, perpendicular to contact, εr = 2.1; charge-screening distance into electrode, do = 5 Å; ML thickness, dML = 16 Å; temperature, T = 298 K; numerical convergence quality, 1 mV.

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