Preprints

84. A. Novitskii, M. Toriyama, I. Serhiienko, T. Mori, G. J. Snyder, and P. Gorai, Defect Engineering of Bi2SeO2 Thermoelectrics, ChemRxiv (2024). Preprint

 

83. C.-W. Lee, M. Maegawa, H. Akamatsu, K. Hayashi, S. Ohno, and P. Gorai, Local and Global Structural Effects of Doping on Ionic Conductivity in Na3SbS4 Solid Electrolyte, ChemRxiv (2024). Preprint

 

82. C.-W. Lee, R. W. Smaha, G. L. Brennecka, N. Haegel, P. Gorai, and K. Yazawa, From Prediction to Experimental Realization of Ferroelectric Wurtzite Al1-xGdxN Alloys, arXiv (2024). Preprint

2024

81. P. K. Picariello, S. Rogers, M. Tartaglia, D. Weller, S. He, P. Gorai, and G. L. Brennecka, Origins of Gamma-Induced Darkening of BaSO4, Radiation Physics and Chemistry, accepted (2024). Preprint

 

80. R. W. Smaha, J. S. Mangum, N. Yadav, C. L. Rom, B. M. Wieliczka, B. Julien, A. Treglia, C. L. Perkins, P. Gorai, S. R. Bauers, and A. Zakutayev, GdWN3 is a Nitride Perovskite, Applied Physics Letters 125, 112902 (2024). Preprint

 

79. C.-W. Lee, N. Ud Din, G. L. Brennecka, and P. Gorai, Defects and Oxygen Impurities in Ferroelectric Wurtzite Al1-xScxN Alloys, Applied Physics Letters 125, 022901 (2024). Preprint

 

78. C.-W. Lee, K. Yazawa, A. Zakutayev, G. L. Brennecka, and P. Gorai, Switching it Up: New Mechanisms Revealed in Wurtzite-type Ferroelectrics, Science Advances 10, eadl0848 (2024). Open Access

 

77. C.-W. Lee, N. Ud Din, K. Yazawa, W. Nemeth, R. W. Smaha, N. M. Haegel, and P. Gorai, Defect Control Strategies for Al1-xGdxN Alloys, Journal of Applied Physics 135, 155101 (2024). Open Access

Part of the special collection: Defects in Semiconductors 2024

 

76. Y. Li, D. K. J. Lee, P. Cai, Z. Zhang, P. Gorai, and P. Canepa, A Database of Computed Raman Spectra of Inorganic Compounds with Accurate Hybrid Functionals, Nature Scientific Data 11, 105 (2024). Open Access

 

75. C.-W. Lee, N. Ud Din, K. Yazawa, G. L. Brennecka, A. Zakutayev, and P. Gorai, Emerging Materials and Design Principles for Wurtzite-Type Ferroelectrics, Matter 7, P1644 (2024). Preprint

 

74. M. Y. Toriyama, C.-W. Lee, G. J. Snyder, and P. Gorai, Defect Chemistry and Doping of Lead Phosphate Oxo Apatite Pb10(PO4)6O, ACS Energy Letters (2024). Preprint

2023

73. M. Y. Toriyama, A. Carranco, G. J. Snyder, and P. Gorai, Material Descriptors to Predict Thermoelectric Performance of Narrow-gap Semiconductors and Semimetals, Materials Horizons 10, 4256 (2023). Open Access

Part of the themed collection: Celebrating 10 Years of Materials Horizons

 

72. R. W. Smaha, J. S. Mangum, I. A. Leahy, M. P. Hautzinger, C. P. Muzzillo, C. L. Perkins, K. R. Talley, S. Eley, P. Gorai, S. R. Bauers, and A. Zakutayev, Structural and Optoelectronic Properties of Thin Film LaWN3, Physical Review Materials 7, 084411 (2023). Open Access

Selected as an Editor's Suggestion article

 

71. (Book chapter) P. Gorai and M .Y. Toriyama, Computational and Data-Driven Development of Thermoelectric Materials, in Thermoelectric Micro/Nano Generators, Wiley-ISTE Publishing, in press (2023).

 

70. P. Gorai, D. Krasikov, S. Grover, G. Xiong, W. K. Metzger, and V. Stevanovic, A Search for New Back Contacts for CdTe Solar Cells, Science Advances 9, eade376 (2023). Open Access

 

69. J. N. Law, S. Pandey, P. Gorai, and P. C. St. John, Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks, JACS Au 3, 113 (2023). Open Access

2022

68. E. Garrity, C-W. Lee, P. Gorai, M. B. Tellekamp, A. Zakutayev, and V. Stevanovic, Computational identification of Ternary Wide-Band-Gap Oxides for High-Power Electronics, PRX Energy 1, 033006 (2022). Open Access

 

67. R. W. Smaha, K. Yazawa, A. Norman, J. S. Mangum, H. Guthrey, G. L. Brennecka, A. Zakutayev, S. R. Bauers, P. Gorai, and N. Haegel, Synthesis and Calculations of Wurtzite Al1-xGdxN Heterostructural Alloys, Chemistry of Materials 34, 10639 (2022). Open Access

 

66. K. Yazawa, J. Mangum, P. Gorai, G. L. Brennecka, and A. Zakutayev, Local Chemical Origin of Ferroelectric Behavior in Wurtzite Nitrides, Journal of Materials Chemistry C 10, 17557 (2022). Open Access

Featured: 2022 Journal of Materials Chemistry C Most Popular Articles

65. M. Y. Toriyama, D. Cheikh, S. K. Bux, G. J. Snyder, and P. Gorai, Y2Te3: A New n-type Thermoelectric Material, ACS Applied Materials & Interfaces 14, 43517 (2022). Preprint

 

64. Y. Li, P. Canepa, and P. Gorai, Role of Electronic Passivation in Stabilizing the Li-LixPOyNz Solid-Electrolyte Interphase, PRX Energy 1,  023004 (2022). Open Access

 

63. M. Shimoda, M. Maegawa, S. Yoshida, H. Akamatsu, K. Hayashi, P. Gorai, and S. Ohno, Controlling Defects to Achieve Reproducibly High Ionic Conductivity in Na3SbS4 Solid Electrolyte, Chemistry of Materials 34, 5634 (2022). Preprint

 

62. J. W. Choi, B. Shin, P. Gorai, R. L. Z. Hoye, and R. Palgrave, Emerging Earth-Abundant Solar Absorbers, ACS Energy Letters 7, 1553 (2022). Open Access

 

61. S. Combs, P. K. Todd, P.  Gorai, and A. E. Maughan, Designing Defects and Diffusion through Substitutions in Metal Halide Solid Electrolytes, Journal of the Electrochemical Society 169, 040551 (2022). Open Access

 

60. R. R. Schnepf et al., Reactive Phosphine Combinatorial Co-sputtering of Cation Disordered ZnGeP2 Films, Journal of Materials Chemistry C 10, 870 (2022).

 

59. J. Qu, A. Balvanz, S. Baranets, S. Bobev, and P. Gorai, Computational Design of Thermoelectric Alloys Through Optimization of Transport and Dopability, Materials Horizons 9, 720 (2022).  Preprint

2021

 

58. S. Pandey, J. Qu, V. Stevanovic, P. St. John, and P. Gorai, Predicting Energy and Stability of Known and Hypothetical Crystals using Graph Neural Network, Patterns 2, 100361 (2021). Open Access

Preview: Data-centric approach to improve machine learning models for inorganic materials

 

57. M. Y. Toriyama, J. Qu, G. J. Snyder, and P. Gorai, Defect Chemistry and Doping of BiCuSeO, Journal of Materials Chemistry A 9, 20685 (2021). Preprint

 

56. P. Gorai, T. Famprikis, G. B. Singh, V. Stevanovic, and P. Canepa, Devil is in the Defects: Electronic Conductivity in Solid Electrolytes, Chemistry of Materials 18, 7484 (2021). Preprint

 

55. V. Meschke, P. Gorai, V. Stevanovic, and E. S. Toberer, Search and Structural Featurization of Magnetically Frustrated Kagome Lattices, Chemistry of Materials, 33, 4373 (2021).

 

54. T. Zhu, R. He, S. Gong, T. Xie, P. Gorai, K. Nielsch, and J. C. Grossman, Charting Lattice Thermal Conductivity for Inorganic Crystals and Discovering Rare Earth Chalcogenides for Thermoelectrics, Energy and Environmental Science, 14, 3559 (2021). Open Access

 

53. A. M. Ochs, P. Gorai, Y. Wang, M. R. Scudder, K. Koster, C. E. Moore, V. Stevanovic, J. P. Heremans, W. Windl, E. S. Toberer, and J. E. Goldberger, Computationally Guided Discovery of Axis-Dependent Conduction Polarity in NaSnAs Crystals, Chemistry of Materials, 33, 946 (2021).

2020

52. A. Zevalkink, P. Gorai, P. Mele, D. Narducci, and Y. Pei, Early Career Researchers Present Their Latest Work at the Virtual Conference on Thermoelectrics 2020, ACS Applied Energy Materials 3, 11(2020). Open Access

 

51. A. Balvanz,* J. Qu,* S. Baranets, E. Ertekin,  P. Gorai, and S. Bobev, New n-type Zintl Phases for Thermoelectrics: Discovery, Structural Characterization, and Band Engineering of the Compounds A2CdP2 (A = Sr, Ba, Eu), Chemistry of Materials 32, 10697 (2020). Preprint

 

50. J. Qu, V. Stevanovic, E. Ertekin, and P. Gorai, Doping by Design: Finding New n-type Dopable ABX4 Zintl Phases for Thermoelectrics, Journal of Materials Chemistry A 8, 25306 (2020).

 

49. A. Goyal, P. Gorai, S. Anand, E. Toberer, G. J. Snyder, and V. Stevanovic, On the Dopability of Semiconductors and Governing Material Properties, Chemistry of Material 32, 4467 (2020).

 

48. P. Gorai, A. Ganose, A. Faghaninia, A. Jain, and V. Stevanovic, Computational Discovery of New n-type Dopable ABX Thermoelectric Materials, Materials Horizons 7, 1809 (2020).

Featured in the Materials Horizons Emerging Investigator Series

 

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).

 

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).

2019

 

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 Electronics, Energy & 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 Materials, Chemistry of Materials 6, 2048 (2019).

 

41. P. Gorai, E. S. Toberer, and V. Stevanovic, Effective n-type Doping of Mg3Sb2 with Group-3 Elements, Journal of Applied Physics 125, 025105 (2019).

Selected as a Featured Article

2018

 

40. V. Stevanovic, P. Gorai, B. Ortiz, and E. S. Toberer, Quest for New Thermoelectric Materials, in 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 Co4Sn6Te6, Journal 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 Solids, Journal 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 Semiconductors, Chemistry of Materials 30, 5583 (2018). *shared

 

36. 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).

 

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 Anisotropy, Journal 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 Defects, Chemistry 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 alloying, Physical 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 Thermoelectrics, Joule 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 Performance, Physical Review Applied 9, 041025 (2018).

2017

 

30. P. Gorai, V. Stevanovic, and E. S. Toberer, Computationally Guided Discovery of Thermoelectric Materials, Nature 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 Growth, Chemistry 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 Thermoelectric, Journal 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 Number, Journal of Materials Chemistry A 5, 17302 (2017).

 

25. B. Ortiz, P. Gorai, V. Stevanovic, and E. S. Toberer, Defect Structure and Thermoelectric Performance of n-type Zintl: Ba-doped KGaSb4, Chemistry 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 Screening, Chemistry of Materials 29, 4667 (2017).

 

23. E. S. Toberer, P. Gorai, and V. Stevanovic, Discovery and Design of New Thermoelectric Materials, in 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 KAlSb4, J. 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 Predictions, Chemistry 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 Calculations, Computational Materials Science 130, 1 (2017).

The software package is publicly distributed under the GNU General Public License: github.com/pylada/pylada-defects

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

2016

 

18. P. Gorai, E. S. Toberer, and V. Stevanovic, Thermoelectricity in Transition Metal Compounds: Role of Spin Disorder, Physical 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 Compounds, J. Materials Chemistry A 4, 11110 (2016).

 

16. P. Gorai, E. Ertekin, and E. G. Seebauer, Surface-assisted Defect Engineering of Point Defects in ZnO, Applied 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 Surfaces, J. 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 ZnSiP2, Energy and Environmental Science 9, 1031 (2016).

 

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

 Visit the Thermoelectrics Design Lab (TEDesignLab): www.tedesignlab.org

2015

 

12. P. Gorai, P. Parilla, E. S. Toberer, and V. Stevanovic, Computational Exploration of the Binary A1B1 Chemical Space for Thermoelectric Performance, Chemistry 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 Performance, Energy 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 Bulk, J. Physical Chemistry C 119, 9955 (2015).

2014

 

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

 

8. P. Gorai, and E. G. Seebauer, Kinetic Model for Electric-Field Induced Point Defect Redistribution Near Semiconductor Surfaces, Applied 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 TiO2, Applied Physics Letters 104, 191602 (2014).

2013

 

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 TiO2, Applied Physics Letters 102, 231601 (2013).

2012

 

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

 

3. P. Gorai, A. G. Hollister, and E. G. Seebuaer, Measurement of Defect-Mediated Oxygen Self-Diffusion in Metal Oxides, J. 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 Conditions, AIP Conference Proceedings: 19th International Conference on Ion Implantation 253, 1496 (2012).

2009

 

1. S. Babji, P.Gorai, and A. K. Tangirala, Detection of Non-linearities in Control Loops Using Hilbert-Huang Transform, Advances in Adaptive Data Analysis 1, 425 (2009).