Quantum theory of atoms in molecules for photovoltaics

Electronic properties of benzothiadiazole (BTD) unit containing dyes adsorbed on TiO2 nano-particles have been estimated using Quantum Theory of Atoms in Molecules (QTAIM). We found that short circuit photocurrent density Jsc and open circuit photovoltage Voc of the studied DSSCs are well related to the electronic properties of dyes, namely charges of BTD atomic basins of nitrogens, summary isodensity surface area and summary volume of hydrogen basins. Analysis of deviations of predicted and observed photovoltaic properties allowed to reveal device fabrication details influencing positively and negatively on device efficiency. Found relationships have been used for design of new promising dyes and recommendation of the better fabrication details of DSSCs with significantly higher photovoltaic properties as compared to the studied and published. For newly designed metal-free BTD-unit containing dyes, Jsc is expected to reach 20.7–25.8 mA/cm2, Voc – 0.858–1.029 V and power conversion efficiency η – 10.6–16.3%.