Arunima Singh

Assistant Professor
TEMPE Campus


Arunima K. Singh is an assistant professor in the Department of Physics at Arizona State University and a graduate faculty of the Materials Science and Engineering department at ASU. Prior to joining the ASU faculty, Singh was a postdoctoral associate at the Lawrence Berkeley National Laboratory, in the Materials Project team, from 2017-2018 and at the National Institute of Standards and Technology, in the Materials Genome team, from 2014-2016. She received her doctorate in 2014 from Cornell University. Her research focuses on accelerating materials discovery, synthesis and application using first-principles computations. She is particularly interested in physical phenomena occurring at surfaces and interfaces of materials. 


Google Scholar


28. A. K. Singh, J. H. Montoya, J. M. Gregoire, K. A. Persson, Robust and Synthesizable Photocatalysts for CO2 Reduction: A Data-Driven Materials Discovery, Nature Communications, 2019.


27. L. Zhou, A. Shinde, J. H. Montoya, A. K. Singh, S. Gul, J. Yano, Y. Ye, E. J. Crumlin, M. H. Richter, J. K. Cooper, H. Stein, J. A. Haber,  K. A. Persson and J. M. Gregoire, Rutile alloys in the Mn-Sb-O system stabilize Mn+3 to enable oxygen evolution in strong acid, ACS Catalysis, 2018. 


26. A. K. Singh, L. Zhou, A. Shinde, S. Suram, J. H. Montoya, D. Winston, J. M. Gregoire and K. A. Persson, Electrochemical Stability of Metastable Materials, Chem. Mater., 29 (23), 10159, 2017.

25. JOURNAL HIGHLIGHT J. Paul, A. K. Singh, Z. Dong, H. L. Zhuang, B. C. Revard, B. Rijal, M. Ashton, A. Linscheid, M. N. Blonsky, D. Gluhovic, J. Guo and R. G. Hennig, Computational Methods for 2D Materials: Discovery, Property  Characterization, and Application Design, J. Phys-Condens. Mat., 29, 473001, 2017.

24. A. Shinde, S. Suram, Q. Yan, L. Zhou, A. K. Singh, J. Yu, K. A. Persson, J. Neaton, J. M. Gregoire, Discovery of Manganese-based Solar Fuels Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High Throughput Experiments, ACS Energy Letters, 2 (10), 2307, 2017.

23. H. L. Zhuang, M. Johannes, A. K. Singh, and R. G. Hennig, Doping-Controlled Phase Transitions in Single-layer MoS2, Phys. Rev. B, 96, 165305, 2017.

22. S. M. Oliver, R. Beams, S. Krylyuk, I. Kalish, A. K. Singh, A. Bruma, F. Tavazza, J. Joshi, I. Stone, S. J. Stranick, A. V. Davydov, and P. M. Vora, The Structural Phases and Vibrational Properties of Mo(1-x)WxTe2 Alloys, 2D Materials, 4 (4), 045008, 2017.

21. PHYSICS HIGHLIGHT A. K. Singh, B. Revard, R. Ramanathan and R. G. Hennig, Genetic Algorithm Prediction of Two-Dimensional Group-IV Dioxides for Dielectrics, Phys. Rev. B, 95 (15), 155426, 2017.

20. M. Smirman, D. Taha, A. K. Singh, Z. F. Huang, K. R. Elder, Influence of misorientation on graphene Moir´e patterns, Phys. Rev. B, 95 (8), 085407, 2017.

19. X. Ren, A. K. Singh, L. Fang, M. Kanatzidis, F. Tavazza, A. V. Davydov and L. J. Lauhon, Atom Probe Tomography Analysis of Ag Doping in 2D Layered Material (PbSe)5(Bi2Se3)3, Nano Lett., 16 (10), 6064, 2016.

18. B. P. Burton and A. K. Singh, Prediction of Entropy Stabilized Incommensurate Phases in the System MoS2-MoTe2, J. Appl. Phys., 120 (15), 155101, 2016.

17. R. Beams, L. G. Cancado, S. Krylyuk, I. Kalish, B. Kalanyan, A. K. Singh, K. Choudhary, A. Bruma, P. M. Vora, F. Tavazza, A. V. Davydov and S. J. Stranick, Characterization of Few-Layer 1T’ MoTe2 by Polarization-Resolved Second Harmonic Generation and Raman Scattering, ACS Nano, 10 (10), 9626, 2016.

16. M. R. Hasan, E. S. Arinze, A. K. Singh, V. P. Oleshko, S. Guo, A. Rani, Y. Cheng, I. Kalish, M. E. Zaghloul, M. V. Rao, N. V. Nguyen, A. Motayed, A. V. Davydov and R. Debnath, An Antimony Selenide Molecular Ink for Flexible Broadband Photodetectors, Adv. Elec. Mat., 2 (9), 2016.

15. K. Mathew, A. K. Singh, J. J. Gabriel, K. Choudhary, S. B. Sinnott, A. V. Davydov, F. Tavazza and R. G. Hennig MPInterfaces: A Materials Project Based Python Tool for a High Throughput Computational Screening of Interfacial Systems, Comp. Mater. Sci., 122, 183, 2016.

14. A. K. Singh, K. Mathew, A. V. Davydov, R. G. Hennig and F. Tavazza, High-throughput Screening of Substrates for Synthesis and Functionalization of 2D Materials, SPIE Nanoscience+ Engineering, 955316-8, 2015.

13. A. K. Singh, R. G. Hennig, A. V. Davydov and F. Tavazza, Al2O3 as a Suitable Substrate and a Dielectric Layer for n-layer MoS2, Appl. Phys. Lett., 107 (5), 053106, 2015.

12. M. N. Blonsky, H. L. Zhuang, A. K. Singh and R. G. Hennig, Ab-Initio Prediction of Piezoelectricity in Two-Dimensional Materials, ACS Nano, 9 (10), 9885, 2015.

11. COVER ARTICLE A. K. Singh, K. Mathew, H. L. Zhuang and R. G. Hennig, Computational Screening of 2D Materials for Photocatalysis, Perspect. J. Phys. Chem. Lett., 6 (6), 1087, 2015.

10. S. Karkare, L. Boulet, A. K. Singh, R. G. Hennig and I. Bazarov, Ab-Initio Studies of Cs on GaAs (100) and (110) Surfaces, Phys. Rev. B, 91 (3), 035408, 2015.

9. K. Bain, A. K. Singh, R. G. Hennig, Z. Wang and T. Hanrath, The Nanocrystal Superlattice Pressure Cell: A Novel Approach to Study Molecular Bundles Under Uniaxial Compression, Nano Lett., 14 (8), 4763, 2014.

8. EDITOR’S SUGGESTION A. K. Singh and R. G. Hennig, Computational Prediction of Two-Dimensional Group-IV Mono-Chalcogenides, Appl. Phys. Lett., 105 (4), 042103, 2014.

7. A. K. Singh and R. G. Hennig, Computational Synthesis of Single-Layer GaN on Refractory Materials, Appl. Phys. Lett., 105 (5), 051604, 2014.

6. A. K. Singh, H. L. Zhuang and R. G. Hennig, Ab-Initio Synthesis of Group III-V 2-D Materials, Phys. Rev. B, 89 (24), 245431, 2014.

5. A. K. Singh and R. G. Hennig, Scaling Relation for Thermal Ripples in Single and Multilayer Graphene, Phys. Rev. B, 87 (9), 094112, 2013.

4. H. L. Zhuang, A. K. Singh and R. G. Hennig, Computational Discovery of Single-Layer III-V Materials, Phys. Rev. B, 87 (16), 165415, 2013.

3. J. Hwang, M. Kim, D. Campbell, H. A. Alsalman, J. Y. Kwak, S. Shivaraman, A. R. Woll, A. K. Singh, R. G. Hennig, S. Gorantla, M. H. Rmmeli and M. G. Spencer, van der Waals Epitaxial Growth of Graphene on Sapphire by Chemical Vapor Deposition Without a Metal Catalyst, ACS Nano, 7 (1), 385-395, 2013.

2. B. Bhattacharya, D. Kumar, A. Agarwal, S. Erkoc, A. Singh and N. Chakraborti, Analyzing Fe-Zn System Using Molecular Dynamics, Evolutionary Neural Nets and Multi-Objective Genetic Algorithms, Comp. Mater. Sci., 46 (4), 821{827, 2009.

1. A. Agarwal, F. Pettersson, A. Singh, C.S. Kong, H. Saxen, K. Rajan, S. Iwata and N. Chakraborti, Identification and Optimization of AB2 Phases Using Principal Component Analysis, Evolutionary Neural Nets, and Multi-Objective Genetic Algorithms, Mater. and Manuf. Processes, 24 (3), 274-281, 2009.


Fall 2018
Course Number Course Title
PHY 121 Univ Physics I: Mechanics


  • 2016 NIST Materials Measurement Laboratory Postdoctoral Fellow Accolade for exceptional contributions to the field of computational materials design, with a focus on 2D electronics
  • 2014-2016 NIST/University of Maryland, Professional Research Experience Program Fellowship
  • 2010-2014 Cornell Center for Materials Research, Interdisciplinary Research Group Fellowship
  • 2009 Cornell University college of engineering McMullen Fellowship
  • 2009 Dow Chemical Company Foundation Graduate Fellowship
  • 2009 Usha Martin award for best undergraduate thesis, IIT Kharagpur
  • 2009 Silver medal, Dept. of Metallurgical & Materials Engineering, rank 1, IIT Kharagpur
  • 2008 Awards for academic excellence: (a) J. C. Ghosh Memorial Prize, (b) Smt. A. Sanyal Memorial Prize & (c) P. K. Chakraborty, IIT Kharagpur


Conference Co-Organizer

2019 Annual TMS Meeting & Exhibition in San Antonio, TX; Symposium on Computational Materials Discovery and Optimization

2018 Annual TMS Meeting & Exhibition in Pheonix, AZ; Symposium on Computational Materials Discovery and Optimization

2017 Annual TMS Meeting & Exhibition in San Diego, CA; Symposium on Computational Materials Discovery and Optimization

Referee/Reviewer for Department of Energy Grants, NSF Graduate Research Fellowship Program
2018, Scientific Reports, Computational Materials Science, Applied Physics Letters, Journal of
Molecular Modeling, The Journal of Physical Chemistry, Physica E: Low-dimensional
Systems and Nanostructures, ACS Applied Energy Materials