Prashun Gorai

Computationally Guided Materials Discovery


47. B. Ortiz, P. Gorai, T. Braden, E. Bensen, S. Wilson, V. Stevanovic, and E. S. Toberer, Discovery of n-type Zintl Phases RbAlSb4, RbGaSb4, CsAlSb4, and CsGaSb4, ACS Applied Energy Materials A 3, 2182 (2020).

Featured in a special issues on Thermoelectrics

46. P. Gorai, H. Long, E. Jones, S. Santhanagopalan, and V. Stevanovic, Defect Chemistry of Disordered Solid-State Electrolyte Li10GeP2S12, Journal of Materials Chemistry A 8, 3851 (2020).

45. P. Gorai and V. Stevanovic, Comment on “Understanding the Intrinsic p-Type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2,” ACS Applied Energy Materials 3, 106 (2020).


44. P. Gorai, A. Goyal, E. S. Toberer, and V. Stevanovic, A Simple Chemical Guide for Finding Novel n-type Dopable Zintl Pnictide Thermoelectric Materials, Journal of Materials Chemistry A, 7, 19385 (2019).

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

Featured on the cover of Energy and Environmental Science

42. R. W. McKinney, P. Gorai, E. S. Toberer, and V. Stevanovic, Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered MaterialsChemistry of Materials 6, 2048 (2019).

41. P. Gorai, E. S. Toberer, and V. Stevanovic, Effective n-type Doping of Mg3Sbwith Group-3 ElementsJournal of Applied Physics 125, 025105 (2019).

Selected as a Featured Article


40. V. Stevanovic, P. Gorai, B. Ortiz, and E. S. Toberer, Quest for New Thermoelectric Materialsin Computational Materials Discovery (Ed. A. Oganov, G. Saleh, A. G. Kvashnin), Royal Society of Chemistry, ISBN 978-1-78262-961-0 (2018).

39. C. M. Crawford, B. R. Ortiz, P. Gorai,V. Stevanovic, and E. S. Toberer, Experimental and Computational Phase Boundary Mapping of Co4Sn6Te6Journal of Materials Chemistry A 6, 24175 (2018).

38. S. Manna, P. Gorai, G. L. Brennecka, C. V. Ciobanu, and V. Stevanovic, Large Piezoelectric Response of van der Waals Layered SolidsJournal of Materials Chemistry C 6, 11035 (2018).

37. P. Gorai*, R. C. Kurchin*, T. Buonassisi, and V. Stevanovic, Structural and Chemical Features Giving Rise to Defect Tolerance of Binary SemiconductorsChemistry of Materials 30, 5583 (2018). *shared

36. P. Gorai, B. Ortiz, E. S. Toberer, and V. Stevanovic, Investigation of n-type Doping Strategies for Mg3Sb2Journal of Materials Chemistry A 6, 13806 (2018).

35. R. W. McKinney, P. Gorai, S. Manna, E. S. Toberer, and V. Stevanovic, Ionic vs. van der Waals Layered Materials: Identification and Comparison of Elastic AnisotropyJournal of Materials Chemistry A 6, 15828 (2018).

Featured in the themed collection: Journal of Materials Chemistry A HOT Papers

34. B. Ortiz, W. Peng, L. C. Gomes, P. Gorai, T. Zhu, D. M. Smiadak, G. J. Snyder, V. Stevanovic, E. Ertekin, A. Zevalkink, and E. S. Toberer, Ultralow Thermal Conductivity in Diamond-Like Semiconductors: Selective Scattering of Phonons from Antisite DefectsChemistry of Materials 30, 3395 (2018).

33. S. Manna, K. R. Talley, P. Gorai, J. Mangum, A. Zakutayev, G. L. Brennecka, V. Stevanovic, and C. V. Ciobanu, Enhanced Piezoelectric Response of AlN via CrN alloyingPhysical Review Applied 9, 034026 (2018).

32. S. Ohno, K. Imasato, S. Anand, H. Tamaki, S. D. Kang, P. Gorai, H. K. Sato, E. S. Toberer, T. Kanno, and G. J. Snyder, Phase Boundary Mapping to Obtain n-type Mg3Sb2-based ThermoelectricsJoule 2, 141 (2018).

Preview: A Hidden Dimension to Explore New Thermoelectrics

31. S. Miller, I. Witting, U. Aydemir, L. Peng, A. Rettie, P. Gorai, D. Y. Chung, M. Kanatzidis, M. Grayson, V. Stevanovic, E. S. Toberer, and G. J. Snyder, Polycrystalline ZrTe5 Parametrized as a Narrow-band-gap Semiconductor for Thermoelectric PerformancePhysical Review Applied 9, 041025 (2018).


30. P. Gorai, V. Stevanovic, and E. S. Toberer, Computationally Guided Discovery of Thermoelectric MaterialsNature Reviews Materials 2, 17503 (2017).

Featured on the cover of Nature Reviews Materials

29. C. L. Melamed, B. Ortiz, P. Gorai, A. D. Martinez, W. E. McMohan, V. Stevanovic, A. C. Tamboli,  A. G. Norman, and E. S. Toberer, Van der Waals Substrates for III-V Growth via Exfoliation of Single Crystal GrowthChemistry of Materials 29, 8472 (2017).

28. A. Goyal, P. Gorai, E. S. Toberer, and V. Stevanovic, First-principles Calculation of Intrinsic Defect Chemistry and Self-doping in PbTe, npJ Computational Materials  3, 42 (2017). 

27. S. Miller, P. Gorai, V. Stevanovic, E. S. Toberer, G. J. Snyder et al., SnO as a Potential Oxide ThermoelectricJournal of Materials Chemistry C 5, 8854 (2017).

26. R. W. McKinney, P. Gorai, V. Stevanovic, and E. S. Toberer, Search for Thermoelectric Materials with Low Lorenz NumberJournal of Materials Chemistry5, 17302 (2017).

25. B. Ortiz, P. Gorai, V. Stevanovic, and E. S. Toberer, Defect Structure and Thermoelectric Performance of n-type Zintl: Ba-doped KGaSb4Chemistry of Materials 29, 4523 (2017).

24. R. E. Brandt, J. R. Poindexter, P. Gorai, R. C. Kurchin, V. Stevanovic, T. Buonassisi et al., Searching for Defect Tolerant Photovoltaic Materials: Combined Theoretical and Experimental ScreeningChemistry of Materials 29, 4667 (2017).

 23. E. S. Toberer, P. Gorai, and V. Stevanovic, Discovery and Design of New Thermoelectric Materialsin Material Aspects of Thermoelectricity (Ed. C. Uher), CRC Press, ISBN 9781498754903 (2017).

22. B. Ortiz, P. Gorai, V. Stevanovic, E. S. Toberer et al., Potential for High Thermoelectric Performance in n-type Zintl Compounds: A Case Study of Ba doped KAlSb4J. Materials Chemistry A 5, 5036 (2017).

21. S. Miller, P. Gorai, J. G. Snyder, V. Stevanovic, E. S. Toberer et al., Capturing Anharmonicity in a Lattice Thermal Conductivity Model for High-throughput PredictionsChemistry of Materials 24, 2494 (2017).

Featured in a special issue on Computational Design of Functional Materials

20. A. Goyal, P. Gorai, H. Peng, S. Lany, and V. Stevanovic, A Computational Framework for Automation of Point Defect CalculationsComputational Materials Science 130, 1 (2017).

The software package is publicly distributed under the GNU General Public License:

19. P. Gorai, and E. G. Seebauer, Electric Field-Driven Point Defect Pileup Near ZnO (0001) SurfacesSolid State Ionics 301, 95 (2017).


18. P. Gorai, E. S. Toberer, and V. Stevanovic, Thermoelectricity in Transition Metal Compounds: Role of Spin DisorderPhysical Chemistry Chemical Physics 18, 31777 (2016).

17. P. Gorai, E. S. Toberer, and V. Stevanovic, Computational Identification of Promising Thermoelectric Materials Among Known Quasi-2D Binary CompoundsJ. Materials Chemistry A 4, 11110 (2016).

16. P. Gorai, E. Ertekin, and E. G. Seebauer, Surface-assisted Defect Engineering of Point Defects in ZnOApplied Physics Letters 108, 241603 (2016).

15. P. Gorai, E. G. Seebauer, and E. Ertekin, Mechanism and Energetics of O and O2 Adsorption on Zinc Oxide Polar and Non-polar SurfacesJ. Chemical Physics 144, 187408 (2016).

14. A. D. Martinez, E. L. Warren, P. Gorai, V. Stevanovic, E. S. Toberer, A. C. Tamboli et al. Solar energy conversion properties and defect physics of ZnSiP2Energy and Environmental Science 9, 1031 (2016).

13. P. Gorai, V. Stevanovic, E. S. Toberer et al. TEDesignLab: A Virtual Laboratory for Thermoelectric Material DesignComputational Materials Science 112A, 368 (2016).

 Visit the Thermoelectrics Design Lab (TEDesignLab):


12. P. Gorai, P. Parilla, E. S. Toberer, and V. Stevanovic, Computational Exploration of the Binary A1B1 Chemical Space for Thermoelectric PerformanceChemistry of Materials 27, 6213 (2015).

Featured in special virtual issue on Materials Genomics, Featured in special virtual issue on Thermoelectrics

11. J. Yan, P. Gorai, V. Stevanovic, Eric S. Toberer et al., Material Descriptors For Predicting Thermoelectric PerformanceEnergy and Environmental Science 8, 983 (2015).

10. K. Pangan-Okimoto, P. Gorai, A. G. Hollister, and E. G. Seebauer, Model for Oxygen Interstitial Injection From Rutile TiO2 (110) Surface into the BulkJ. Physical Chemistry C 119, 9955 (2015).


9. S. Lee, A. Damodaran, P. Gorai, E. Ertekin, L. W. Martin et al., A Novel, Layered Phase in Ti-rich SrTiO3 Epitaxial Thin FilmsAdvanced Materials 27, 861 (2014). 

8. P. Gorai, and E. G. Seebauer, Kinetic Model for Electric-Field Induced Point Defect Redistribution Near Semiconductor SurfacesApplied Physics Letters 105, 021604 (2014).

7. P. Gorai, A. G. Hollister, K. Pangan-Okimoto, and E. G. Seebauer, Kinetics of Oxygen Interstitial Injection and Lattice Exchange in Rutile TiO2Applied Physics Letters 104, 191602 (2014).


6. P. Gorai, A. G. Hollister, and E. G. Seebauer, Electrostatic Drift Effects on Near-surface Defect Distribution in Metal Oxides,  Applied Physics Letters 103, 141601 (2013).

5. A. G. Hollister, P. Gorai, and E. G. Seebauer, Surface-based Manipulation of Point Defects in Rutile TiO2Applied Physics Letters 102, 231601 (2013).


4. P. Gorai, Y. V. Kondratenko, and E. G. Seebauer, Mechanism and Kinetics of Near-surface Dopant Pile-up During Post-implant AnnealJ. Applied Physics 111, 094510 (2012).

3. P. Gorai, A. G. Hollister, and E. G. Seebuaer, Measurement of Defect-Mediated Oxygen Self-Diffusion in Metal OxidesJ. Electrochemical Society Solid-State Science and Technology 1, Q21 (2012).

2. P. Gorai, Y. V. Kondratenko, and E. G. Seebauer, Dependence of Near-surface Dopant Pile-up on Post-Implant Annealing ConditionsAIP Conference Proceedings: 19th International Conference on Ion Implantation 253, 1496 (2012).