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2007-2010 Post-Doctoral Research, Rice University, Houston, Texas
2006-2007 Post-Doctoral Research, University of California Santa Barbara
2004-2006 Post-Doctoral Research, Tohoku University, Sendai, Japan
2004 PhD, Tohoku University, Sendai, Japan
2001 M. Sc., Indian Institute of Technology, Delhi, India
1998 B. Sc., St. Xaviers College, Ranchi, India


2016-2017 Japan Visiting Professor, Kyoto University
2007-2010 Postdoctoral Research Associate, Rice University, Texas
2006-2007 Postdoctoral Research Associate, Univ. California Santa Barbara
2004-2006 Postdoctoral Research Associate, Tohoku University


2014 Materials Research Society of India Medal
2004-2006 JSPS Postdoctoral Research Fellowship
2001-2004 Monbukagakashu (MEXT) Graduate Reseach Fellowship


Prof. Abhishek Singh is involved in diverse fields including machine learning (ML), 2D materials, thermoelectrics, catalysis, optical properties, topological materials and defects using density functional based approaches. In field of machine learning, Prof. Singh’s group focuses on the development of advanced materials database and building ML based models for accurate prediction of specific properties. His group has established India’s first computational materials database aNANt (, which consists of electronic and structural properties of 25000 MXenes. This database is currently the world’s largest database on 2D materials. The machine learning based approaches accelerate the development of materials by reducing redundancies in experiments and promoting intelligent selection of materials.

His group also focuses on two dimensional materials such as graphene, metallic sheets, MXenes, heterostructures, metallic clusters and nanowires. Several phenomena such as semiconductor to metallic transition, charge transfer, optical and vibrational properties occurring due to application of pressure/strain on these 2D materials are studied. Currently, he is also involved in studying the effect of application of pressure on the electronic, optical and exciton properties of materials. In the field of thermoelectrics, Prof. Singh’s group is involved actively in discovering materials and mechanisms for enhancement of thermoelectric efficiency. The research work includes discovering mechanisms for increasing power factor of material by reducing thermal conductivity while simultaneously enhancing the Seebeck’s coefficient and electrical conductivity of a material. Moreover, the application of semiconducting material in efficient field effect transistor and optoelectronic devices depends on the ubiquitously present point defects in the host materials. His group extensively studies the defect physics of various class of low dimensional (2D and 1D) as well as bulk wide-band-gap semiconducting materials. The defect-thermodynamics of the host materials are investigated to predict their practical implication in the electrical and optical properties. His group also perform defect engineering by 2D/2D van der Waal heterostructuring and applying strain to tune the electrical conductivity, which enhance the performance of future nano-electronic devices.

Recent Publications:

1 A. P. Nayak, S. Bhattacharyya, J. Zhu, J. Liu, X. Wu, T. Pandey, C. Jin, A. K. Singh, D. Akinwande, and J-F. Lin Pressure-Induced Semiconducting to Metallic Transition in Multilayered Molybdenum Disulphide Nat. Commun., 5, 3731 (2014)
2 A. Chandrasekaran, A. Mishra, and A. K. Singh Ferroelectricity, Antiferroelectricity and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene Nano Lett. 17, 3290 (2017)
3 R. Juneja, T. Pandey, and A. K. Singh High Thermoelectric Performance in n-doped Silicon-Based Chalcogenide Si2Te3 Chem. Mater. 29, 3723 (2017)
4 A. C. Rajan, A. Mishra, S. Satsangi, R. Vaish, H. Mizuseki, K. R. Lee and A. K. Singh Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXene Chem. Mater. 30, 4031 (2018)
5 A. Mishra, S. Satsangi, A. C. Rajan, H. Mizuseki, K. R. Lee and A. K. Singh Accelerated Data-driven Accurate Positioning of the Band-edges of MXenes J. Phys. Chem. Lett. 10, 780 (2019)
6 R. Ahmad, and A. K. Singh Pt Poisoning Free Efficient CO Oxidation on Pt3Co Supported on MgO(100): An Ab Initio Study ACS Catalysis 5, 1826 (2015)
7 A. Singh and A. K. Singh Origin of n-type Conductivity of Monolayer MoS2 Phys. Rev. B: Rapid Comm. 99, 121201(R) (2019)
8 X. Meng, T. Pandey, J. Jeong, S. Fu, J. Yang, K. Chen, A. Singh, F. He, X. Xu, J. Zhou, W-P Hsieh, A. K. Singh, J-F Lin, Y. Wang Giant Thermal Conductivity Enhancement in MoS2 under Extreme Strain Phys. Rev. Lett., 122, 155901, (2019)
9 N. Sethulakshmi A. Mishra, P M Ajayan, Y. Kawazoe, A. K. Roy, A. K. Singh, C. S. Tiwary Magnetism in Two Dimensional Materials Beyond Graphene Mater. Today, (2019), In press
10 N. Lertcumfu, F. N. Sayed, S. Shirodkar, S. Radhakrishnana, A. Mishra, G. Rujijanagul, A. K. Singh, B. I. Yakobson, C. S. Tiwary, P. M. Ajayan Structure-dependent electrical and magnetic properties of iron oxide composites physica status solidi (a), (2019), in press


Lecture Courses Course Code
Computational Modelling of Materials MR308
Quantum Mechanical Principles in Materials MR301


  1. Mr. Akash Singh
  2. Ms. Rinkle Juneja
  3. Mr. Ranjan Kumar Barik
  4. Ms. Madhubanti Mukherjee
  5. Mr. Nikhilesh Maity
  6. Ms. Sakshi Agarwal
  7. Mr. Nikhil Khatavkar
  8. Mr. Manoj Dey
  9. Ms. Sucheta Swetlana


  1. Mr. Ritesh Kumar
  2. Mr. Arko Parui


  1. Dr. Arun Kumar CR
  2. Dr. Swanti Satsangi
  3. Dr. Sonu Kumar


  1. Mr. Rakesh Arya