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Beltrán Fínez, Juan Ignacio Flores, Fernando Martínez, José I. Ortega, José 2023-06-19T14:55:17Z 2023-06-19T14:55:17Z 2013-02-28 Beltrán, J. I., Flores, F., Martínez, J. I. & Ortega, J. «Energy Level Alignment in Organic–Organic Heterojunctions: The TTF/TCNQ Interface». The Journal of Physical Chemistry C, vol. 117, n.o 8, febrero de 2013, pp. 3888-94. DOI.org (Crossref), https://doi.org/10.1021/jp306079t. 1932-7447 10.1021/jp306079t https://hdl.handle.net/20.500.14352/34781 http://dx.doi.org/10.1021/jp306079t http://pubs.acs.org/ The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both materials. These energy gaps are determined by a combination of some experimental data and the results of our calculations for the difference between the TTF_(HOMO) and the TCNQ_(LUMO) levels. We find that the interface is metallic, as predicted by recent experiments, due to the overlap (and charge transfer) between the Density of States corresponding to these two levels, indicating that the main mechanism controlling the TTF-TCNQ energy level alignment is the charge transfer between the two materials. We find an induced interface dipole of 0.7 eV in good agreement with the experimental evidence. We have also analyzed the electronic properties of the TTF-TCNQ interface as a function of an external bias voltage ∆ between the TCNQ and TTF crystals, finding a transition between metallic and insulator behavior for ∆ ∼ 0.5 eV. eng open access Energy Level Alignment in Organic-Organic Heterojunctions: The TTF/TCNQ Interface journal article