Dr. Priya Johari | Department of Physics


Dr. Priya
Department of Physics
School of Natural Sciences (SNS)
Block-A, Shiv Nadar University
Gautam Buddha Nagar Uttar Pradesh
Profile Summary 

Dr. Priya Johari joined Physics department of Shiv Nadar University in 2012. She obtained her Ph.D. degree in Physics from I.I.T. Bombay in 2006 and master degree in physics from Jai Narain Vyas University, at Jodhpur, Rajasthan, in 2001. Just after submitting her Ph.D. synopsis, she joined as a post-doctoral research assistant at University of Leoben, Austria (2006-2008) in the Department of Material Science. Between 2008-2009, she worked in the Department of Physics at I.I.T. Bombay as a post-doctoral research associate, and later (2009-2011) she worked as post-doctoral research associate at the Brown University, Providence, Rhode Island, USA. Dr. Johari has major interest in studying 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 rational designing of novel materials and extensive study of the known potential materials and their properties, as well as search for possible methods to tune their properties. 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. She has published 26 articles in peer reviewed journals and has presented her work in several national and international conferences.

Educational Qualifications 
Indian Institute of Technology Bombay
Jai Narain Vyas University
Jai Narain Vyas University
Work Experience 
Department of Physics, School of Natural Sciences, Shiv Nadar University, Delhi-NCR
I currently work here
Associate Professor,
Department of Physics, School of Natural Sciences, Shiv Nadar University, Delhi-NCR
Assistant Professor,
Department of Physics, School of Natural Sciences, Shiv Nadar University, Delhi-NCR
Post Doctoral Research Associate,
Brown University,
Rhode Island, USA
Post Doctoral Research Associate,
IIT Bombay,
Mumbai, India
Post Doctoral Research Assistant,
University of Leoben,
Leoben, Austria
Teaching & Research Interests: 

Courses Taught

  • PHY103: Fundamentals of Physics I (Undergraduate Course)
  • PHY104: Fundamentals of Physics II (Undergraduate Course)
  • PHY105: Computational Physics I (Undergraduate Course)
  • PHY106: Computational Physics II (Undergraduate Course)
  • PHY301: Classical Mechanics (Undergraduate Course)
  • PHY506: Review of Classical Dynamics (Graduate Course)
  • PHY563: Computational and Numerical Analysis (Graduate Course)
  • PHY573: Characterization of Materials (Graduate Course)
  • PHY552: Nano Materials (Graduate Course)
  • PHY599: Explorations in Research (Graduate Course) 

Research Areas

  • Theoretical Condensed Matter Physics
  • Quantum Chemistry
  • Material Science
  • Energy Science
  • Nano Science and Technology

Research Interests

  • Electronic, Structural, and Optical Properties
  • Inorganic, Organic, and Hybrid Crystals
  • Low-dimensional Materials
  • Batteries and Solar cells
  • Interfaces/thin film Growth
  • Code development

Research Students:

  1. Surajit Adhikari (Ph.D.)
  2. Madhu Pandey (Ph.D.)
  3. Athira S. J. (Ph.D.)
  4. Zubair Nabi (Ph.D.)
  5. Ayan Chakravorty (Ph.D.)
  6. Manuj Ahuja (Ph. D.)


Suman Chowdhury (Post-doc Feb’- Sep’ 2022)

Dwaipayan Chakraborty (defended Ph.D. in 2022, joined post-doc in the group of Prof. Yue Qi at Brown University, USA)

Dip Das (Joint student with Prof. Aloke Kanjilal, defended Ph.D. in 2022, joined post-doc in the group of Prof. Yoav Kalcheim at Technion, Israel)

Raja Sen (defended Ph.D. in 2019, would shortly be joining post-doc in the group of Prof. Nathalie Vast at Ecole Polytechnique, Paris, France.)

Farjana Sonia (Collaborative student, Research Advisor: Prof. Amartya Mukhopadhyay, currently working at Academy of Sciences of the Czech Republic)

Shivani Singh (Collaborative student, Research Advisor: Prof. Sagar Mitra, currently working at IISER Pune as a Senior Project Associate)

Kasturie D. Jatkar (UG student, graduated in 2019, currently pursuing Ph.D. Physics at Stockholm University, Sweden)


Conferences (Select): 

Selected Conference Presentations

  1.  “Promising Anode Materials for the Li-ion Batteries: Exploration and Identification from In-silico Studies”, Invited talk at Asian Conference on Electrochemical Power Sources 11, Singapore, 11-14 December 2022.
  2. Attended Nature Conferences "Breaking Barriers for Gender Equity Through Research", during March 9-10, 2022.
  3. Attended " "Workshop on Electrochemical Energy Storage: Theory, Experiments, and Applications", organized by ICTP Italy, held via online mode every week during May 5-26, 2022.
  4.   “In-silico study of promising anode materials for Li-ion batteries”, Invited talk at a one-day e-webinar on “Emergent Materials for Energy Storage and Sensing” organized by CSIR-IMMT and SNU on 12 May 2022.
  5. “Study of Potential Materials for the Technological Advancement”, talk at VAIBHAV Summit in Computational Sciences Vertical and Computational Natural Sciences Horizontal, 23 October 2020.
  6. “Computationally Predicted Materials for Clean and Efficient Energy Applications”, Priya Johari, Invited talk at “Symposium on Emerging Materials”, SNU, India, held on August 12, 2017.
  7. “The Unexplored Thermodynamically Stable Li-SN”, Priya Johari, Invited talk at 10th International Conference on Computational Physics, Macao, held during January 16-20, 2017.
  8. “The Unexplored Thermodynamically Stable Li-SN Compounds at Ambient and High Pressure”, Priya Johari, Invited talk at IUMRS-ICYRAM2016, Bangalore, held during December 11-15, 2016.
  9. “Prediction of novel thermodynamically stable lithium-tin binary compounds at ambient and high pressure”, Raja Sen and Priya Johari, Raja Sen selected for oral presentation in APS March Meeting, held during March 13-16, 2017 at New Orleans, Louisiana, USA.
  10. “A meticulous study of promising anode materials for Li-ion batteries”, invited talk at Indo-US Workshop on Recent Advances in Multiscale, Multiphysics Analysis of Energy Conversion in Li-ion Batteries”, IIT Bombay during June 17-19, 2016.
  11.  “Computationally Predicted Materials for Energy Generation and Storage Devices” P. Johari,    invited talk at ICAER 2015, IIT Bombay on December 17, 2015.
  12.  “Novel Materials for Energy Applications: Molecules to Bulk”, P. Johari, Invited talk at “9th USPEX Workshop”, Potiers, France, June 25-30, 2015. 

  13. “Exploring potential materials for opto-electronic and energy applications”, P. Johari, Invited    talk at “8th USPEX Workshop”, U. P., India, January 20-24, 2015. 

  14. “Modulation of Properties of Nanomaterials: An Ab-Initio Study”, P. Johari, Invited talk at  “Aligarh Nano IV International Conference”, March 2014. 

  15. Invited to contribute in Hands-on session on Quantum Espresso Code at MASTANI Workshop at Pune, June 2014. 

  16. “Modulation of Properties of Nanomaterials: An Ab-Initio Study”, Priya Johari, Invited Talk at First National Conference on Mapping the “Materials Genome”, held at Shiv Nadar University from March 8-10, 2013. 

  17.  “Ab-initio computations of Si anode in Li-ion batteries”, P. Johari, Y. Qi, and V. B. Shenoy, talk given in General Motors Review Meeting, Brown University, Providence, RI, USA (July, 2011).
  18. “Li and Si diffusion in Si anodes in Li-ion batteries: An ab-initio molecular-dynamics-based study”, P. Johari and V. B. Shenoy, talk given by V. B. Shenoy at APS March Meeting, Dallas, Texas (March 2011). 

  19. “Ab initio study of interface energetics of organic molecule-metal junctions”, P. Sony, P. Puschnig, D. Nabok, and C. Ambrosch-Draxl, talk given at European Materials Research Society, Strasbourg, France (May 2008). 

  20. “Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions”, P. Sony, P. Puschnig, D. Nabok, and C. Ambrosch-Draxl, talk given by Dmitrii Nabok at APS march meeting, New Orleans, Louisiana (March 2008). 


Awards and Recognizations:

  • Participated in the historic edition of Executive Leadership Academy (ELA) meeting, hosted by the Universtiy of California, Berkeley, in collaboration with Shiv Nadar University during November 15-19, 2022 and now an alumni od ELA.
  • Received the Outstanding Research Award during the Circle of Excellence award ceremony held on April 6, 2021 on the special occasion of 10th Anniversary celebration of Shiv Nadar university.
  • Active reviewer of Scientific Reports, ACS, RSC, Wiley, IOP and Elsevier Journal's papers such as: Nano Letters, ACS Nano, Chemistry of Materials, Journal of Physical Chemistry Letters, Journal of Physical Chemistry C, Advanced Energy Materials, Nanoscale, Nanotechnology, RSC Advances, Journal of Physics: Condensed Matter, Journal of Physica D: Applied Physics, Computational Materials Science, Energy Storage Materials, etc.
  • “Role of the Edges and Outer Surfaces of Graphenic Structure on its Li-Storage Behavior”, Farjana J. Sonia, Priya Johari*, M. Aslam*, and Amartya Mukhopadhyay*”, poster presentation by Faraja J Sonia in Annual meeting of Material Research Society India (MRSI) held at IIT Bombay from February 13-15, 2017.
  • 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 10 Articles in the domain since its publication
  • An article, “Weak force-strong effect”, published in third volume, 20th  issue of Nanomaterials News, which was all about our research work published in Phys. Rev. Lett. 99, 176401 (2007).

Scholarly Activity

Journal Publications (accepted or published)


  1. "Predicting sulphur-rich oxysulphide perovskites for water-splitting applications using machine learning", Vidur Mithal, Surajit Adhikari, and Priya Johari, Advanced Theory and Simulations, accepted (2023).
  2. Computational study of adsorption of magnesium polysulfides on VS4 magnesium sulfur batteries”, Abhiroop Paul, Madhu Pandey, and Priya Johari*, Materials Today: Proceedings, https://doi.org/10.1016/j.matpr.2022.11.399, (2022).
  3. “Aliovalent Ta-Doping-Engineered Oxygen Vacancy Configurations for Ultralow Voltage Resistive Memory Devices: A DFT-Supported Experimental Study”, Arabinda Barman, Dip Das, Sujit Deshmukh, Pranab Kumar Sarkar, Debosmita Banerjee, René Hübner, Mukul Gupta, Chetan Prakash Saini, Shammi Kumar, Priya Johari, Sankar Dhar, Aloke Kanjilal, ACS Applied Materials & Interfaces 14, 34822 (2022). (I.F.: 9.229)
  4.  "Effect of cobalt doping on the enhanced energy storage performance of 2D vanadium diselenide: Experimental and theoretical investigations", Sree Raj K A, Surajit Adhikari, Sitara Radhakrishnan, Priya Johari and Chandra Sekhar Rout, Nanotechnology 33, 295703 (2022) (I.F.: 3.874) 
  5. Using Density Functional Theory to Correlate Charge-Transport Properties with Gas-Sensing by Organic Nanowires”, Dwaipayan Chakraborty, Vipin Kumar, Syed Mohammad Kamil, and Priya Johari*, ACS Appl. Nano. Mater. 4, 5972 (2021)  (I.F.: 5.097)
  6. Metal-induced progressive alteration of conducting states in memristors for implementing an efficient analog memory: a DFT-supported experimental approach, D. Das, A. Barman, P. K. Sarkar, P. Rajput, S. N. Jha, R. Hübner, D. Kanjilal, P. Johari,*and A. Kanjilal, J. Mater. Chem. C  9, 3136-3144 (2021). (I.F.: 7.393) 
  7. Magnesium polysulfide catholyte (MgSx): Synthesis, electrochemical and computational study for magnesium-sulfur battery application”, Divyamahalakshmi Muthuraj, Madhu Pandey, Murali Krishna, Arnab Ghosh, Raja Sen, Priya Johari*, and Sagar Mitra*, Journal of Power Sources 486, 229326 (2021) (I.F.: 9.127)
  8. Energy storage performance of 2D MoS2 and carbon nanotube heterojunctions in symmetric and asymmetric configuration”, Sithara Radhakrishnan, Sree Raj K A, Susendaran Ravi Kumar, Priya Johari*, and Chandra Sekhar Rout*, Nanotechnology 32, 155403 (2021) (I.F.: 3.874)
  9. Modulation of electronic and transport properties of bilayer heterostructures: InSe/MoS2 and InSe/h-BN as the prototype”, Raja Sen, Kasturie Jatkar, and Priya Johari*, Phys. Rev. B 101, 235425 (2020). (I.F.: 4.036)
  10. First-Principles Investigation of the 1T-HfTe2 Nanosheet for Selective Gas Sensing”, Dwaipayan Chakraborty and Priya Johari*, ACS Appl. Nano. Mater. 3, 5160 (2020). (I.F.: 5.097)
  11. "Synergistic Effect of Singly Charged Oxygen Vacancies and Ligand-Field for Regulating Transport Properties of Resistive Switching
    ", Dip Das, Arabinda Barman, Santosh Kumar, Anil Sinha, Mukul Gupta, Rahul Singhal, Priya Johari*, Aloke Kanjilal*, J. Phys. Chem. C 123, 26812  (2019). (I.F.: 4.126)
  12. The Study of Higher Discharge Capacity, Phase Transition and Relative Structural Stability in Li2FeSiO4 Cathode upon Lithium Extraction using Experimental and Theoretical Approach and Full-cell Prototype Study”, Shivani Singh, Anish Raj, Manas Panda, Raja Sen, Priya Johari*, Anil Sinha, Sher Singh Meena, and Sagar Mitra*, ACS Applied Energy Materials 2, 6584 (2019).  (I.F.: 6.024)
  13.  "Control of Functionalities in GO: Effect of Bronsted acids as Supported by Ab-initio Simulations and Experiments", Nisha Yadav, Vedha Kallur, Dwaipayan Chakraborty, Priya Johari*, and Bimlesh Lochab*, ACS Omega 4, 9407 (2019). (I.F.: 3.512)
  14. Structure-Property Relationship in an Organic Semiconductor: Insights from Energy Frameworks, Charge Density Analysis and Diode Device”, Kunal Kumar Jha, Yogesh Yadav, Shashi B. Srivastava, Dwaipayan Chakraborty, Priya Johari, Samarendra P. Singh, and Parthapratim Munshi*, Crystal Growth & Design 19, 3019 (2019). (I.F.: 4.076)
  15. Stable 1D-Sn2X3 (X = S, Se) Nanochains as Promising Material for Opto-Electronic and Thermo-Electronic Devices: A Comparison with 3D-Sn2X3”, Raja Sen and Priya Johari*,    ACS Applied Materials & Interfaces 11, 12733 (2019). (I.F.: 9.229)
  16. Enhanced and Faster Potassium Storage in Graphene with Respect to Graphite: A Comparative Study with Lithium Storage”, Farjana J. Sonia, Manoj K. Jangid, M. Aslam*, Priya Johari*, and Amartya Mukhopadhyay*, ACS Nano 13, 2190 (2019). (I.F.: 15.881)
  17. "Influence of Pendant Group on Mobility of Organic Thin Film Transistor in Correlation with Reorganization Energy of Molecules", Kalyani Patrikar, Nakul Jain, Dwaipayan Chakraborty, Priya Johari*, V. Ramgopal Rao and Dinesh Kabra*, Advanced Functional Materials 29, 1805878 (2019). (I.F.: 18.808)
  18. Kinetics of thermally activated triplet fusion as a function of polymer chain packing in boosting the efficiency of organic light emitting diodes”, Amrita Dey,* Naresh Chandrasekaran, Dwaipayan Chakraborty, Priya Johari,* Christopher R. McNeill, Akshay Rao, and Dinesh Kabra,* , npj Flexible Electronics 2, 28 (2018). (I.F.: 12.740)
  19. 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 122, 492 (2018). (I.F.: 2.781)
  20. "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). (I.F.: 9.229)
  21.  “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 & Interfaces 9, 26885 (2017). (I.F.: 9.229)
  22. 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*, J. Mater.  Chem. A 5, 8662 (2017). (I.F.: 12.732)
  23. 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). (I.F.: 4.449)
  24. 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). (I.F.: 4.509)
  25. 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  6, 10243 (2014). (I.F.: 7.760)
  26. 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). (I.F.: 13.779)
  27. Tuning the Electronic Properties of semi-conducting Transition Metal Dichalcogenides by Applying Mechanical Strains”, P. Johari* and V. B. Shenoy, ACS Nano 6, 5449 (2012). (I.F.: 13.709)
  28. 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). (I.F.: 13.779)
  29. Modulating Optical Properties of Graphene Oxide: Role of Prominent Functional Groups”, P. Johari* and V. B. Shenoy,  ACS Nano 5, 7640 (2011). (I.F.: 13.709)
  30. Tunable Dielectric Properties of Transition Metal Dichalcogenides”, P. Johari* and V. B. Shenoy, ACS Nano 5, 5903 (2011). (I.F.: 13.709)
  31. 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). (I.F.: 13.709)
  32. 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). (I.F.: 3.718)
  33. 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). (I.F.: 6.945)
  34. 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). (I.F.: 3.268)
  35. Large-scale correlated study of excited state absorptions in naphthalene and anthracene”, P. Sony and A. Shukla, J. Chem. Phys. 131, 014302 (2009). (I.F.: 2.894)
  36. 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). (I.F.: 3.718)
  37. 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). (I.F.: 8.839)
  38. 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). (I.F.: 3.718)
  39. 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). (I.F.: 3.718)
  40. 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). (I.F.: 3.718)
  41. Photoinduced absorption in disubstituted polyacetylenes: Comparison of theory with experiments”, P. Sony and A. Shukla, Phys. Rev. B 71, 165204 (2005). (I.F.: 3.718)
  42. A correlated study of linear optical absorption in tetracene and pentacene”, P. Sony and A. Shukla, Synth. Met. 155, 316 (2005). (I.F.: 1.829)
  43. Photoinduced absorption and nonlinear optical properties of disubstituted polyacetylenes: Theory”, A. Shukla, and P. Sony, Synth. Met. 155, 368 (2005). (I.F.: 1.829)
  44. 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). (I.F.: 3.718)

Conference Publications

  1. “Ab initio Wannier-function-based many-body approach to Born charges of crystalline insulators”, P. Sony and A. Shukla, Proceeding of the DAE Solid State Physics Symposium 49, 588 (2004). 

  2. Wannier-function-based approach to optical dielectric constant of LiF”, P. Sony and A. Shukla, Proceeding of the DAE Solid State Physics Symposium 50, 615 (2005). 


Conferences/Symposium/Workshop Organized

  • e-Workshop on “Calculations and Analysis of Various Properties of Materials using Density Functional Theory”, conducted from July 6-12, 2020 on Microsoft teams.
  • "8th International USPEX Workshop”, held at SNU during January 20-24, 2015
  • "National Symposium on Condensed Matter and Materials Physics", held at SNU during April 17-19, 2014
  • "Workshop on Computational Nanoscience", held at SNU during March 30-April 5, 2014 


Project Title: “Atomistic simulations of hybrid films of two-dimensional materials using ab-initio methods”
Name of PI: Priya Johari
Funding Agency: Department of Science & Technology (DST)
Scheme: SERC Fast Track Scheme for Young Scientists
Amount Sanctioned: Rs. 9,00,000.00
Duration: 3 Years
Project Status: Successfully Completed   

Project Title: “Development of new Mg-S Battery Chemistry and Electrodes through Synthesis, Characterization, and Simulations”
Name of PI and Co-PI: Sagar Mitra (PI), Bimlesh Lochab (Co-PI) and Priya Johari (Co-PI)
Funding Agency: Department of Science & Technology (DST)
Scheme: Materials for Energy Storage (MES)
Amount: Rs. 74.40 lakhs
Duration: 3 Years
Project Status: On-going.