Two-dimensional simulations of CuPc-Pctda solar cells: The importance of mobility and molecular π stacking

Journal of Physical Chemistry B

Volumn 110, Issue 6, 2006, Pages 2618-2627

  Sylvester Hvid, Kristian O ^a,b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b Freiburger Materialforschungzentrum ^*  (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; COPPER COMPOUNDS; ELECTRON MOBILITY; PHOTOVOLTAIC CELLS; SHORT CIRCUIT CURRENTS;

MOLECULAR-BASED SOLAR CELLS; TWO-DIMENSIONAL SIMULATIONS;

SOLAR CELLS;

EID: 33644784152     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp055321h     Document Type: Article

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40. The p- and n-type nomenclature may be ambiguous for compounds such as CuPc and PTCDA due to their ambipolar nature. Here the distinction refers to the preference for hole and electron transport for a specific PV device, and it will be shown later that CuPc appears p-type and PTCDA n-type.
41. HOMO and LUMO are here taken as properties pertaining to the individual molecules.
42. -⋯ → ⋯D-D*⋯.
43. Values of γ reported in the literature typically vary from 2 to 15 nm-1 depending on the nature of the DA system. As ET is not bridge assisted here, and to ensure not to underestimate the effect of changing the intermolecular distances, a rather strong distance dependence of 10 nm-1 is chosen as default.
44. opt and here approximates the energy of the Frenkel exciton.
45. sc(d) increases on adding the first few monolayers of CuPc. This does not appear on the scale employed in Figure 5 however.
46. In relating an increase in φ to an increase in a and a decrease in β, the geometrical assumption is made that the distance between the edge of a molecule and the closet corners of its corresponding grid cell must remain constant as φ changes.
47. -⋯ configurations.
48. The rate for exciton dissociation however still obeys eq 2.