Anuj Goyal is a researcher II in the Materials, Chemical, and Computational Science directorate at NREL. He uses first-principles computational techniques and other theory and modeling tools to search, design, and predict properties of functional materials for hydrogen generation, quantum information science, solar cells, and other renewable energy technologies. He is interested in tailoring electronic, optical, and thermodynamic properties of semiconductors and insulators via defect-engineering.

Anuj received his doctorate in materials science and engineering in 2015 from the University of Florida (Professor Simon R. Phillpot) and his bachelor's degree from the Indian Institute of Technology Madras in 2010. Prior to joining NREL in December 2019, Anuj worked as a postdoctoral fellow at Colorado School of Mines under Professor Vladan Stevanović.

Research Interests

Solar thermochemical hydrogen production

Materials for quantum information science

Transparent and wide-bandgap semiconductors

First-principles electronic structure modeling

Defects, disorder and doping in semiconductors

Thermodynamic modeling of defects and semiconductor alloys

Computational materials design and discovery

Beyond density functional theory (DFT) methods

Machine learning techniques in materials science

Automating data generation


Ph.D., Materials Science and Engineering, University of Florida

M.S., Materials Science and Engineering, University of Florida

B.Tech. and M.Tech., Metallurgical and Materials Engineering, Indian Institute of Technology Madras

Professional Experience

Postdoctoral Fellow, Colorado School of Mines (2016–2019)

Postdoctoral Associate, University of Florida (2015–2016)

Featured Work

A Physical Data Fusion Approach to Optimize Compositional Stability of Halide Perovskites, Matter (2021)

On the Dopability of Semiconductors and Governing Material Properties, Chemistry of Materials (2020)

Insights into Operational Stability and Processing of Halide Perovskite Active Layers, Energy and Environment Science (2019)

Metastable Rocksalt ZnO Is P-Type Dopable, Physical Review Materials (2018)

Origin of Pronounced Nonlinear Band Gap Behavior in Lead-Tin Hybrid Perovskite Alloys, Chemistry of Materials (2018)

First-Principles Calculation of Intrinsic Defect Chemistry and Self-Doping in PbTe, Npj Computational Materials (2017)

A Computational Framework for Automation of Point Defect Calculations, Computational Materials Science (2017)

Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-Throughput Predictions, Chemistry of Materials (2017)

Nanoindentation of Gold and Gold Alloys by Molecular Dynamics Simulations, Materials Science and Engineering A (2016)

Impact of Homogeneous Strain on Uranium Vacancy Diffusion in Uranium Dioxide, Physical Review B (2015)