Research Interests

My research group uses computation to understand and tune the relationships between the atomic structure and electronic properties of inorganic solids. Using a variety of first-principles and semi-empirical computational techniques, and viewing results through the lens of chemical intuition, we aim to design and optimize novel materials for energy applications. Currently, our primary interests are in perovskite photovoltaics and solar photocatalysts.

Educational & Professional Experience

  • B.A., Princeton University, 2005.
  • Ph.D., Cornell University, 2009.
  • Postdoctoral Fellow, Molecular Foundry, Lawrence Berkeley National Laboratory, 2009 - 2013.

Recent Publications

WWU undergraduate student*, WWU master's student†

  • Steele, J.A.; Jin, H.; Dovgaliuk, I.; Berger, R.F.; Braeckevelt, T.; Yuan, H.; Martin, C.; Solano, E.; Lejaeghere, K.; Rogge, S.M.J.; Notebaert, C.; Vandezande, W.; Janssen, K.P.F.; Goderis, B.; Debroye, E.; Wang, Y.-K.; Dong, Y.; Ma, D.; Saidaminov, M.; Tan, H.; Lu, Z.; Dyadkin, V.; Chernyshov, D.; Van Speybroeck, V.; Sargent, E.H.; Hofkens, J.; Roeffaers, M.B.J. "Thermal unequilibrium of strained black CsPbI3 thin films". Science (2019), 365, 679-684.
  • McClarin, G.R.*; Berger, R.F. "Confluence of structural distortion and A-site composition in the band gaps of perovskite niobate and tantalate photocatalysts". Phys. Rev. B (2019), 100, 045202.
  • Grabill, L.P.†; Berger, R.F. "Calibrating the extended Hückel method to quantitatively screen the electronic properties of materials". Sci. Rep. (2018), 8, 10530.
  • Berger, R.F. "Design principles for the atomic and electronic structure of halide perovskite photovoltaic materials: Insights from computation". Chem. Eur. J. (2018), 24, 8708-8716.
  • Gormley, E.L.*; Berger, R.F. "Binding maps for the study and prediction of bimetallic catalyst surface reactions: The case of methanol oxidation". Int. J. Quantum Chem. (2018), 118, 25606.
  • Tsui, K.Y.*; Onishi, N.*; Berger, R.F. "Tolerance factors revisited: Geometrically designing the ideal environment for perovskite dopants". J. Phys. Chem. C (2016), 120, 23293-23298.
  • Cheung, P.M.*; Berger, R.F.; Zakharov, L.N.; Gilbertson, J.D. "Square planar Cu(I) stabilized by a pyridinediimine ligand". Chem. Commun. (2016), 52, 4156-4159.
  • Grote, C.*; Berger, R.F. "Strain tuning of tin-halide and lead-halide perovskites: A first-principles atomic and electronic structure study". J. Phys. Chem. C (2015), 119, 22832-22837.
  • Delgado, M.*; Sommer, S.K.*; Swanson, S.P.*; Berger, R.F.; Seda, T.; Zakharov, L.N.; Gilbertson, J.D. "Probing the protonation state and the redox-active sites of pendant base iron(II) and zinc(II) pyridinediimine complexes". Inorg. Chem. (2015), 54, 7239-7248.
  • Grote, C.*; Ehrlich, B.*; Berger, R.F. "Tuning the near-gap electronic structure of tin-halide and lead-halide perovskites via changes in atomic layering". Phys. Rev. B (2014), 90, 205202.
  • Berger, R.F.; Neaton, J.B. "Computational design of low-band-gap double perovskites". Phys. Rev. B (2012), 86, 165211.
  • Berger, R.F.; Fennie, C.J.; Neaton, J.B. "Band gap and edge engineering via ferroic distortion and anisotropic strain: The case of SrTiO3". Phys. Rev. Lett. (2011), 107, 146804.
  • Berger, R.F.; Walters, P.L.; Lee, S.; Hoffmann, R. "Connecting the chemical and physical viewpoints of what determines structure: From 1-D chains to γ-brasses". Chem. Rev. (2011), 111, 4522-4545.