Prashun Gorai

Dr. Prashun Gorai is a research professor in the George S. Ansell Department of Metallurgical and Materials Engineering at the Colorado School of Mines. He is also affiliated with the Materials Science Center at the National Renewable Energy Laboratory (NREL). Dr. Gorai’s research focuses on utilizing first-principles computational tools to accelerate the discovery and design of novel functional materials for thermoelectric, photovoltaic, energy storage (solid-state batteries), and electronic applications. More details of his research can be found at:


• Postdoctoral Fellow, Colorado School of Mines (CSM) and National Renewable
Energy Laboratory (NREL), Golden, CO (2014-2017).
• Ph. D., University of Illinois at Urbana-Champaign (UIUC), Urbana, IL (2008-2014).
• B. Tech, Indian Institute of Technology (IIT), Madras (2003-2008).


• Thermoelectric Materials
Novel, high-performance thermoelectric materials are needed for developing commercially-viable technologies that would enable waste heat capture, solid-state refrigeration, and solar-thermal electricity generation. The search for new high-performance thermoelectric materials has so far been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. Recent computational advances have enabled ab initio prediction of electron and phonon transport properties in complex materials across large chemical spaces. By adopting a computationally guided approach, we aim to discover and design novel thermoelectric materials. We are particularly interested in:

1. Developing models of transport properties and descriptors of TE performance
2. Search for novel thermoelectric materials
3. Predicting defect chemistry and material dopability to guide experiments
4. Modeling of anisotropic transport in quasi-low dimensional (e.g. layered) materials

• Photovoltaic Materials
The success of hybrid organic-inorganic perovskites as photovoltaic absorbers has promoted widespread interest in perovskite materials. Despite growth techniques that typically introduce a large number of defects, measured lifetimes of photo-generated carriers are exceptionally long. The resilience of the electronic transport properties to defects, which is termed “defect tolerance”, is a consequence of the defects introducing only shallow levels. Our work focuses on understanding the underlying structural and compositional features of defect-tolerant semiconductors. The understanding of such features will enable the discovery and design of novel defect- tolerant semiconductors for optoelectronic and power electronic applications. As part of this project, we aim to:

1. Understand and quantify the materials features than enable defect tolerance
2. Discover novel defect-tolerant semiconductors for photovoltaics

• Power Electronic Materials
Power electronics (PE) are used to control and convert electrical energy in a wide range of applications from consumer products to large-scale industrial equipment. While Si-based power devices account for the vast majority of the market, wide band gap semiconductors such as SiC, GaN, and Ga2O3 are starting to gain ground. However, these emerging materials face challenges due to either non-negligible defect densities, high synthesis and processing costs, or poor thermal properties. Our work focuses on:

1. Searching for novel wide bandgap semiconductors for beyond next-generation
power electronics


• P. Gorai, R. W. McKinney, N. M. Haegel, A. Zakutayev, and V. Stevanovic, “A Computational Survey of Semiconductors for Power Electronics,” Energy &
Environmental Science, 12, 3338 (2019).

• P. Gorai, B. Ortiz, E. S. Toberer, and V. Stevanovic, “Investigation of n-type Doping Strategies for Mg3Sb2,” Journal of Materials Chemistry A 6, 13806 (2018).
• P. Gorai, V. Stevanovic, and E. S. Toberer, “Computationally Guided Discovery of Thermoelectric Materials,” Nature Reviews Materials 2, 17503 (2017).
• P. Gorai, E. S. Toberer, and V. Stevanovic, “Computational Identification of Promising Thermoelectric Materials Among Known Quasi-2D Binary Compounds,” J. Materials Chemistry A 4, 11110 (2016).

• J. Yan, P. Gorai, V. Stevanovic, Eric S. Toberer et al., “Material Descriptors For Predicting Thermoelectric Performance,” Energy and Environmental Science 8, 983 (2015).

Complete list of publications can be found here: