Major Goals The short term objectives of this proposed project is to investigate and develop certain molecular or organicpolymeric hybrid composite systems via molecular structure and frontier orbital systematic optimization approaches for high efficiency photoelectric, thermoelectric, or photo-thermo-electric multi-functional conversion systems. The long-term objectives of the project include investigation and elucidation of the fundamental mechanisms of photo- and thermo- induced electron transfer processes in molecular or organicpolymeric hybrid materials systems, for instance, the correlations between the molecular frontier orbitals, molecular structures, solid state morphologies, to electron transfers and materials bulk photo- and thermo- electric conversions. Another key long term objective of the project is the education and training of future generation scientists or technical work force on the subject matter. Accomplishments 1 Progresses on Investigations of ThermoelectricTEPhotoelectricPE and Thermoelectric TEElectroelectric EE Multi-Functional Materials. The PETE and TEEE dual conversion and dual modulation materials and devices have been preliminary and successfully demonstrated. For example, in one PETE dual conversion polymer thin film sample, temperature can effectively modulate the photo detector while simultaneously light can effectively modulate the thermoelectric Seebeck coefficients of the same sample. The correlations of the frontier orbital levels and offsets versus electrical and thermoelectric properties of a series of PCBMP3HTdopant ternary composites were also evaluated. It was observed that strong electron accepting strength of the dopant can result in P3HT main chain aggregations even in solution. In the solid-state thin films, it was found that the presence of acceptors increases surface roughness and disrupt the crystallinity of P3HT or P3HTPCBM thin films.