Research themes

Our group develops and applies predictive quantum-mechanical computational methods to investigate quantum phenomena in functional materials. We aim to understand quantum processes at the electronic level and interpret experiments, and to predict and design new materials for efficient energy conversion. We pursue open-ended, risky, and creative ideas with a potential for transformative impact in electronics, optoelectronics, and energy.

Predictive Modeling of Quantum Processes

We develop new first-principles methods and high-performance software to predictively model quantum processes in materials never attempted with predictive theory before. We aim to develop software that models the interactions between electrons, phonons, and photons in materials entirely from first principles, and to provide atomistic insights on quantum processes in materials that complements experiments. Examples include:

  • Predictive calculations of carrier transport in semiconductor compounds and alloys

  • Understand the role of phonons in optical absorption and emission in indirect-gap semiconductors

  • Uncover the role of phonon-assisted and alloy-scattering-assisted Auger recombination on the efficiency of semiconductor LEDs and lasers

Theoretical Characterization of Materials

Our calculations predictively model the structural, thermodynamic, electronic, optical, vibrational, and defect properties of functional materials. We are particularly focused on the effects of quantum confinement, alloy disorder, and strong Coulomb interactions on the electronic and optical properties of III-V, nitride, oxide, and chalcogenide semiconductors. Examples include:

  • Band structure, defect, and optical characterization of boron arsenide (BAs)

  • Electronic and optical properties of atomically thin nitride semiconductors

  • Role of vacancies in memristive and high-entropy oxides

Computational Materials Discovery

We apply predictive calculations to discover new materials with targeted properties that can surpass the state of the art in power electronics and optoelectronics. Examples of our materials predictions include:

  • BInGaN and BAlGaN alloys with tunable gaps and reduced lattice mismatch to nitride substrates

  • Discovery of high-entropy chalcogenide semiconductors with ambipolar dopability and ambi-ionic entropy stabilization

  • Prediction of rutile germanium dioxide (GeO2) as an ultra-wide-band-gap semiconductor with ambipolar doping and high thermal conductivity