of this distribution in the semiclassical approximation is given by [15] 2 D 2 B k T σ λ =(1)where λ denotes the reorganization energy related to the electron transfer process between the CT state and the ground state; k B , the Boltzmann constant; and T, the temperature. The static disorder arises from the amorphous nature of the active layers and the positional inequivalency (even in the absence of vibrational motions) of the donor and acceptor (macro)molecules, which results in a time-independent distribution of the CT states with a standard deviation σ S . If both static and dynamic contributions have Gaussian distributions, the standard deviation of the overall (total) disorder σ T can be expressed as [12] T 2 S 2 D 2 σ σ σ = +The knowledge of the dynamic and static disorder contributions in D-A systems is important for an accurate determination of exciton dissociation rates, nonradiative recombination rates, charge transport, and charge-transfer optical transitions. In the semiclassical approximation, accounting for the impact of static disorder on the nonradiative recombination rate (k nr ) results in Equation (3), which is similar to the classical Marcus formula [16] except that the 2term appearing in the latter is replaced with T 2 σ [14,17,18] 2 1 2 exp 2 nr el 2 T 2 CT a 2 T 2 k V E π σ λ σ ( ) = − − where V el denotes the electronic coupling between the CT states and the ground state and CT a E , the adiabatic (relaxed) CT energy. Equation (3) underlines that both dynamic and static disorders can have a major impact on the nonradiative recombination rates and consequently on open-circuit voltage losses. Therefore, there is increasing interest, triggered in particular by the rapid advance in the efficiency of organic solar cells, in better understanding the role of disorder on device performance. [9,12,13,[17][18][19][20][21][22][23][24] In the semiclassical approximation used to derive Equation (3), the CT absorption band is also characterized by a Gaussian distribution with a variance given by Equation (2); [13] the static Molecular dynamics simulations are combined with density functional theory calculations to evaluate the impact of static and dynamic disorders on the energy distribution of charge-transfer (CT) states at donor-acceptor heterojunctions, such as those found in the active layers of organic solar cells. It is shown that each of these two disorder components can be partitioned into contributions related to the energetic disorder of the transport states and to the disorder associated with the hole-electron electrostatic interaction energies. The methodology is applied to evaluate the energy distributions of the CT states in representative bulk heterojunctions based on poly-3-hexyl-thiophene and phenyl-C 61 -butyric-acid methyl ester. The results indicate that the torsional fluctuations of the polymer backbones are the main source of both static and dynamic disorders for the CT states as well as for the transport levels. The impact of static and dynamic disorders on radia...