Research in the Bendavid Group focuses on innovating and advancing state-of-the-art optoelectronic and spintronic technologies using theoretical and computational chemistry investigations. Computational quantum chemistry enables us to probe the physical, optical, electronic, and chemical properties of materials and molecules on an atomic level. Through these calculations, we better understand the relationship between structure and function and rationally design optimized materials and architectures for solar energy applications. Our current ongoing projects are described below:

Engineered Two-Dimensional Transition Metal Dichalcogenides

Two-dimensional (2D) transition metal dichalcogenides (TMDs) are attractive semiconductors for use in electronic, optoelectronic, and spintronic devices. The optoelectronic properties of 2D TMDs can be tuned for specific applications via doping, alloying, or applying strain. Previous experimental and theoretical studies have investigated the individual effects of each of these modification strategies. In this project, we use density functional theory to examine the combined effects of alloying and applying strain in TMDs, focusing on the group-VIB TMDs.

Molecular Adsorption on Metal-Oxide Surfaces

Molecular adsorption on metal-oxide surfaces is of interest in many applications, such as for dye-sensitized solar cells (DSSC). In a DSSC, dye molecules are bound to nanocrystalline semiconductors using one or more anchoring functional groups. The stability of the DSSC is dependent on the strength of the bond between the anchoring group and the semiconductor surface. Some of the most successful DSSCs have been TiO2 nanoparticles sensitized by ruthenium dyes using carboxylic acid anchor groups, however, the carboxylic acid linker groups have some problems with long-term stability. Other linker groups have also been studied, including phosphonic acid and boric acid. In this study, we use DFT to examine the adsorption of boric acid and functionalized boronic acid (methyl-, phenyl-, and fluorophenyl-boronic acid) on the TiO2 rutile and anatase surfaces, as well as on some stable Al2O3 surfaces.