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Department of Physics
Priya Johari
Assistant Professor,
Department of Physics,
School of Natural Sciences
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Education Details
Ph.D., in Physics, Department of Physics,  Indian Institute of Technology Bombay, India, 2006
M.Sc., in Physics, Department of Physics, Jai Narain Vyas University, Jodhpur, Rajasthan, India, 2001
B.Sc., in Electronics, Lachoo Memorial College of Science and Technology, Jodhpur, Rajasthan, India, 1999
Professional Experience
Post Doctoral Research Associate at School of Engineering, Brown University, Providence, USA, 2009-2011.
Post Doctoral Research Associate at Department of Physics, Indian Institute of Technology Bombay, INDIA, 2008-2009
Post Doctoral Research Associate at Atomistic Modeling and Design of Materials, Department of Material Science, Montan University, Leoben, Austria 2006-2008

  1. PHY105: Computational Physics I (Undergraduate Course)
  2. PHY106: Computation Physics II (Undergraduate Course)
  3. PHY301: Classical Mechanics (Undergraduate Course)
  4. PHY501: Classical Dynamics (Graduate Course)
  5. PHY506: Classical Dynamics (Graduate Course)
  6. PHY563: Computational and Numerical Analysis (Graduate Course)
  7. PHY599: Explorations in Research (Graduate Course)
Research Interests
  • Electronic Structure Properties
  • Two-dimensional materials, e.g., graphene, graphene oxide, transition metal dichalcogenides and their hybrid films
  • Conjugated Polymers
  • Organic and Bio-molecules
  • Interfaces/thin film growth
  • Li-ion batteries
"Atomistic Simulations of Hybrid Films for Two-Dimensional Materials using Ab-Initio Methods", DST project under Fast Track Scheme for Young Scientists

The aim of the project is to perform extensive investigations of the electronic structure, mechanical, magnetic, and optical properties of hybrid films of various two-dimensional materials such as Graphene, h-Boron Nitride, and Transition Metal Dichalcogenides. These two-dimensional materials exhibits interesting opto-electronic properties. We believe that the hybrid films and nano-structures of these materials can result into materials with a band gap, which can exhibit some distinct and tunable properties, that could be suitable for opto-electronics or other device applications.
Select Publications
  1. “Strategical Designing of Donor-Acceptor-Donor Based Organic Molecules for Tuning Their Linear Optical Properties", Raja Sen, Samarendra P. Singh, and Priya Johari*, J. Phys. Chem. A DOI: 10.1021/acs.jpca.7b07381 (2017).

  2. “Understanding the Lithiation of Sn Anode for High Performance Li-ion Batteries with Exploration of Novel Li-Sn Compounds at Ambient and Moderately High Pressure", Raja Sen and Priya Johari*, ACS Applied Materials & Interfaces 9, 40197 (2017).

  3. “Impact of Cl doping on electrochemical performance in orthosilicate (Li2FeSiO4): A DFT supported experimental approach" Shivani Singh, Anish Raj, Raja Sen, Priya Johari*, and Sagar Mitra*, ACS Applied Materials and Interfaces 9, 26885 (2017).

  4. “Understanding the Li-storage in few layers graphene with respect to bulk graphite: experimental, analytical, and computational study”, Farjana J. Sonia, Manoj K. Jangid, Balakrishna Ananthoju, M. Aslam*, Priya Johari*, and Amartya Mukhopadhyay*, Journal of Materials Chemistry A 5, 8662 (2017).

  5. “Rationally Designed Donor-Acceptor Scheme based Molecules for Applications in Opto-Electronic Devices”, T. S. Sundar, R. Sen, and P. Johari*, Phys. Chem. Chem. Phys. 18, 9133 (2016).

  6. “Dependence of the Structure and Electronic Properties of D–A–D Based Molecules on the D/A Ratio and the Strength of the Acceptor Moiety” P. Johari and S. P. Singh, J. Phys. Chem. C, 119, 14890 (2015).

  7. “An Experimental and Computational Study to Understand Lithium Storage Mechanism in Molybdenum Disulphide”, U. K. Sen, P. Johari, S. Basu, C. Nayak, and S. Mitra*, Nanoscale, Vol. 6, 10243 (2014).

  8. “Li Segregation Induces Structure and Strength Changes at the Amorphous Si/Cu Interface”, M. E. Stournara, X. Xiao, Y. Qi, P. Johari, P. Lu, B. W. Sheldon, H. Gao, and V. B. Shenoy, Nano Letters, 13, 4759 (2013).

  9. “Tuning the Electronic Properties of Semiconducting Transition Metal Dichalcogenides by Applying Mechanical Strains”, P. Johari and V. B. Shenoy, ACS Nano 6, 5449 (2012).

  10. “The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-ion Batteries: An Ab-Initio Molecular-Dynamics Study”, P. Johari, Y. Qi, and V. B. Shenoy, Nano Letters 11, 5494 (2011).

  11. “Modulating Optical Properties of Graphene Oxide: Role of Prominent Functional Groups”, P. Johari and V. B. Shenoy,  ACS Nano 5, 7640 (2011).

  12. “Tunable Dielectric Properties of Transition Metal Dichalcogenides”, P. Johari and V. B. Shenoy, ACS Nano 5, 5903 (2011).

  13. “The Structure and Electronic Properties of Graphene on Polycrystalline Ni(111)”, J. Sun, J. B. Hannon, A. A. Bol, R. M. Tromp, P. Johari, V. B. Shenoy, and K. Pohl, ACS Nano 4, 7073 (2010).

  14. “Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study”, P. Sony, A. Shukla, and C. Ambrosch-Draxl , Phys. Rev. B 82, 035213 (2010).

  15. “Elastic softening of amorphous and crystalline Li–Si Phases with increasing Li concentration: A first-principles study”, V. B. Shenoy, P. Johari, and Y. Qi, J. Power Sources 195, 6825 (2010).

  16. “A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser–Parr–Pople model”, P. Sony and A. Shukla, Computer Physics Communications 181, 821 (2010).

  17. “Large-scale correlated study of excited state absorptions in naphthalene and anthracene”, P. Sony and A. Shukla, J. Chem. Phys. 131, 014302 (2009).

  18. “Ab initio Wannier-function-based correlated calculations of Born effective charges of crystalline Li2O and LiCl”, P. Sony and A. Shukla, Phys. Rev. B 77, 075130 (2008).

  19. “Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype”, P. Sony, P. Puschnig, D. Nabok, and C. Ambrosch-Draxl, Phys. Rev. Lett. 99, 176401 (2007).

  20. “Structural and electronic properties of Mg, Zn, and Cd from Hartree-Fock and density functional calculations including hybrid functionals”, U. Wedig, M. Jansen, B. Paulus, K. Rosciszewski, and P. Sony, Phys. Rev. B 75, 205123 (2007).

  21. “Large-scale correlated calculations of linear optical absorption and low-lying excited states of polyacenes: Pariser-Parr-Pople Hamiltonian”, P. Sony and A. Shukla, Phys. Rev. B 75, 155208 (2007).

  22. “Ab initio real-space Hartree-Fock and correlated approach to optical dielectric constants of insulators”, P. Sony and A. Shukla, Phys. Rev. B 73, 165106 (2006).

  23. “Photoinduced absorption in disubstituted polyacetylenes: Comparison of theory with experiments”, P. Sony and A. Shukla, Phys. Rev. B 71, 165204 (2005).

  24. “A correlated study of linear optical absorption in tetracene and pentacene”, P. Sony and A. Shukla, Synth. Met. 155, 316 (2005).

  25.  “Photoinduced absorption and nonlinear optical properties of disubstituted polyacetylenes: Theory”, A. Shukla, and P. Sony, Synth. Met. 155, 368 (2005).

  26.  “Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators”, P. Sony and A. Shukla, Phys. Rev. B 70, 241103( R ) (2004).
National & International Recognition
Contributed to the development of USPEX code by including the code to calculate Electron Energy Loss Spectrum (EELS) in the USPEX package (http://han.ess.sunysb.edu/EELS/)
One of our article: "Tuning the electronic properties of semiconducing transition metal dichalcogenides by applying mechanical strains", P. Johari* and V. B. Shenoy, ACS Nano 6, 5449 (2012) , has been listed as Top 20 Articles in the Domain since its publication.
Active reviewer of RSC, IOP and Elsevier Journal's papers
Conferences/Symposium/Workshop Organized:
  • "Workshop on Computational Nanoscience", held at SNU during March 30-April 5, 2014
  • "National Symposium on Condensed Matter and Materials Physics", held at SNU during April 17-19, 2014
  • "8th International USPEX Workshop", will be held at SNU during January 20-24, 2015
Conferences/Symposium/Workshop Recently Attended:
  • "MASTANI: Summer School on MAterials Simulation Theory And NumerIcs" held at Pune in June-July 2014
  • "Aligarh Nano IV International Conference" held at Aligarh in March 2014
  • "6th International USPEX Workshop" held at Xi'an, China in January 2014
  • One Day Symposium on "Emerging Research Trends in Sciences & Grantmanship" at SNU in September 2013
Computational Facilities
Computational facilities at the Physics Department, SNS, SNU Center include Magus, a 32-node, 512-core IBM HPC cluster, delivering a theoretical peak performance of 10.649 TF. Additionally several stand-alone Linux computers are used for teaching and research purposes, and as license servers.
CMajor Computational Codes Used by the Group:
  • VASP
  • Quantum Espresso
  • P-P-P code
  • Wannier Code
Executive Summary
Since the last two decades, technology is growing up with an unbelievable speed. Bulky-to-slimmer televisions, desktops-to-laptops, landlines-to-mobiles, gasoline-to-batteries, and then demand for further advancement of these devices in terms of reduced size, weight, cost, power, and enhanced utility show the power of "self-accelerated" technology. This has raised the demand to explore the novel materials which can contribute to advance the technology. Moreover, materials having multipurpose utility and tunable properties are also high in demand. The potential of the conjugated polymers, organic molecules and their thin films, layered materials, and two-dimensional crystal "Graphene" has already been demonstrated in this respect. However, their use in commercial applications is still finding difficulties due to lower efficiency or zero band gap or complicacy in mass production. I, therefore, aim to explore various materials which hold promising applications in enhancing the technology in the field of opto-electronics, space, energy storage/generation, biomedical, defense, and space. This includes an extensive study of novel and the suggested potential materials and their properties, as well as search for possible methods to tune their properties and to produce large films of them, such that those materials can be used for device application in various fields. The interdisciplinary nature of this study will be useful in bridging several research areas like condensed matter physics, quantum chemistry, energy science, material science, nano-science and technology, and bio-science and technology.
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