Computational modelling of materials

The figures provide a sneak-peak into the breadth of simulation work done by members of the lab.

Origin of n-type conductivity of monolayer MoS2

 Topological Phases in Hydrogenated Group 13 Monolayers

 Critical Sublattice Symmetry Breaking
Rattling-Induced Ultra-low Thermal Conductivity

 High-throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity

 Accelerated Data-driven Accurate Positioning of the Band-edges of MXenes

 

A parallel code VASP, Quantum Espresso, WannierTools, ShengBTE were used, with both multicore and multinode parallelization. Says Prof. Singh, “The computational facilities at SERC are much faster than our lab cluster. The same task would have taken at least 10 times more time on a local lab facility.

Prof. Abhishek Singh’s Lab at Materials Research Centre (MRC) has used SERC HPC facility for computational modelling of materials, especially in applications, where extensive computational resources were required. The problems solved using this facility include understanding of material behavior at atomistic scale and determining its physical and chemical properties using first principles density functional theory (DFT). These include understanding the origin of defects in materials, evaluation of various contributions to the lattice thermal conductivity of thermoelectric materials and thermoelectric figure of merit, discovery of novel topological materials with unique properties, and providing the insights into catalytic activities involved in some of the key reactions. The HPC system also provides a great support to generate several dataset required for high throughput screening of materials with desired property as well as development of machine learning prediction models.

Publications

  1. Noninvasive Subsurface Electrical Probe for Encapsulated Layers in van der Waals Heterostructures,M. Pandey, R. Soni, A. Mathur, A. Singh, A. K. Singh, S. Raghavan, and U. Chandni, Phys. Rev. A, 12, 064032, (2019).

  2. Revealing carbon mediated luminescence centers with enhanced lifetime in porous alumina,S. Bhowmick, S. Pal, A. Singh, M.Gupta, D. M. Phase, A. K. Singh, A. Kanjilal, J. Appl. Phys. 126, 164904, (2019).

  3. Topological Phases in Hydrogenated Group 13 Monolayers, R. K. Barik, R. Kumar, A. K. Singh,  J. Phys. Chem. C, 123, 42, 25985-25990, (2019).

  4. Critical Sublattice Symmetry Breaking: A Universal Criterion for Dirac Cone Splitting, R. Kumar, D. Das, E. Munoz, A. K. Singh,  J. Phys. Chem. C, 123, 37, 23082-23088, (2019).

  5. Rattling-Induced Ultra-low Thermal Conductivity Leading to Exceptional Thermoelectric Performance in AgIn5S8, R. Juneja, A. K. Singh, , ACS Appl. Mater. & Interfaces, 11, 37, 33894-33900, (2019).

  6. Coupling High-throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity, R. Juneja, G. Yumnam, S. Satsangi, A. K. Singh, Chem. Mater., 31, 14, 5145-5151, (2019).

  7. Structure-dependent electrical and magnetic properties of iron oxide composites, 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, physica status solidi (a), 216, 16, 1801004, (2019).

  8. Magnetism in two dimensional materials beyond Graphene, N. Sethulakshmi A. Mishra, P M Ajayan, Y. Kawazoe, A. K. Roy, A. K. Singh, C. S.Tiwary, Mater. Today, 27, 107-122, (2019).

  9. Thermal Conductivity Enhancement in MoS2 under Extreme Strain, 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, Phys. Rev. Lett.,122, 155901, (2019).

  10. Origin of Ultralow Thermal Conductivity in n-Type Cubic Bulk AgBiS2: Soft Ag Vibrations and Local Structural Distortion Induced by the Bi 6s2 Lone Pair, E. Rathore, R. Juneja, S. P. Culver, N. Minafra, A. K. Singh, W. G. Zeier, and K. Biswas, Chem. Mater. 31, 6, 2106-2113, (2019).

  11. Recent advances in MXenes: From fundamentals to applications, M. Khazaei, A. Mishra, N. S. Venkataramanan, A. K. Singh and S. Yunoki, Current Opinion in Solid State & Materials Science, 23, 3, 164-178,  (2019).

  12. Origin of n-type conductivity of monolayer MoS2 , A. Singh and A. K. Singh, Phys. Rev. B: Rapid Comm., 99, 121201(R), (2019).

  13. Accelerated Data-driven Accurate Positioning of the Band-edges of MXenes, A. Mishra, S. Satsangi, A. C. Rajan, H. Mizuseki, K. R. Lee and A. K. Singh, J. Phys. Chem. Lett.,10, 780, (2019).

  14. Morphology controlled synthesis of low bandgap SnSe2 with high photodetectivity, R. K. Rai, S. Islam, A. Roy, G. Agrawal, A. K. Singh, A. Ghosh and N. Ravishankar, Nanoscale, 11, 870, (2019).

  15. Amine Functionalized Zirconium Metal-Organic Framework as an Effective Chemiresistive Sensor for Acidic Gases, M. E. DMello, N. Sundaram, A. Singh, A. K. Singh and S. B. Kalidindi, Chem. Commun. 55, 349, (2019)