ADVANCED MATERIALS RESEARCH GROUP

Department of Engineering Sciences

Atal Bihari Vajpayee Indian Institute of Information Technology and Management, Gwalior (M.P.) India

An Institute of National Importance, Ministry of Education, Government of India
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Journals / Conferences


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2021


  1. Sonal Agrawal, Anurag Srivastava, Gaurav Kaushal, and Ashok Srivastava, “Edge engineered Graphene Nanoribbons as Nanoscale Interconnect: DFT Analysis,” IEEE Transactions on Nanotechnology, Vol. 21, pp. 43-51, 2021, DOI: https://doi.org/10.1109/TNANO.2021.3140041

  2. Anu, Anurag Srivastava, and Mohd Shahid Khan, “Principle component analysis for nonlinear optical properties of thiophene-based metal complexes,” Journal of Molecular Modeling, Vol. 27, 340, 2021, DOI: https://doi.org/10.1007/s00894-021-04967-y

  3. Sonal Agrawal, Anurag Srivastava, and Gaurav Kaushal, “Understanding electron transport in halogenated graphene nanoribbons and possible application as interconnects,” Semiconductor Science and Technology, Vol. 37, No. 2, 2021, DOI: https://doi.org/10.1088/1361-6641/ac30d4

  4. Sonal Agrawal, Anurag Srivastava, Gaurav Kaushal, “Modeling of interface trap charges induced degradation in underlap DG and GAA MOSFETs Microelectronics Reliability”, Vol. 125, 114344, 2021, DOI: https://doi.org/10.1016/j.microrel.2021.114344

  5. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava, “Sensing behavior of poly-9 vinyl carbazole for 6-Thioguanine anti-cancer drug: A DFT study,” AIP Conference Proceedings, Vol. 2369, 020124, 202. DOI: 1063/5.0060836

  6. Kumar Gaurav and Anurag Srivastava, “Electron Transport in Trans-polyacetylene with Heterogeneous Electrodes: A DFT Study,” 21st IEEE International Conference on Nanotechnology (NANO-2021), Vol. 21, PP.185-188, 2021 DOI: https://doi.org/10.1109/NANO51122.2021.9514309

  7. Sonal Agrawal, Gaurav Kaushal, and Anurag Srivastava, “Enhanced metallicity in defected Zigzag graphene nanoribbons: Role of oxygen doping,” MRS Advances, Vol.6, PP.723–728, 2021, DOI: https://doi.org/10.1557/s43580-021-00121-1

  8. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava and Anurag Srivastava, “6 thioguanine sensing using poly pyrrole: DFT study” AIP Conference Proceedings, Vol. 2352, 020072, 2021, DOI: https://doi.org/10.1063/5.0052388

  9. Shahzad Khan, Qing Guo, William Slough, Anurag Srivastava, and Ravindra Pandey, “Enhanced Quantum Capacitance in 3d-Transition Metal Porphyrin Functionalized Graphene,” Materials Science & Engineering B, Vol. 272, 115384, 2021, DOI: https://doi.org/10.1016/j.mseb.2021.115384

  10. Sonal Agrawal, Anurag Srivastava and Gaurav Kaushal, “Understanding Electron Transport in oxygen decorated Zigzag Graphene nanoribbons for nanoscale interconnects”, IEEE 21st International Conference on Nanotechnology (NANO), Vol. 21, PP. 21-24, 2021, DOI: https://doi.org/10.1109/NANO51122.2021.9514303

  11. Ravi Mehla, Kumar Gaurav, and Anurag Srivastava, “Ammonia Gas Sensing via Chlorobenzene QD Based Single Electron Transistor: A DFT Study,” Materials Today: Proceedings, Vol.48, PP.676-678, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.07.317

  12. Monika Srivastava and Anurag Srivastava, “First principle investigation of boron functionalized graphene to detect the presence of “arsenic” in water,” Materials Today: Proceedings, Vol.48, PP.661-665, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.07.147

  13. Kirtesh Pratap Khare , Rachana Kathal, Neelima Shukla , Reena Srivastava , and Anurag Srivastava, “Copolymerization of aniline and 9 vinyl carbazole: A DFT study,” Materials Today: Proceedings, Vol.48, PP.602-604, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.546

  14. Sonal Agrawal, Anurag Srivastava and Gaurav Kaushal, “Bandgap engineering in Ga and P doped armchair graphene nanoribbons: DFT analysis,” Materials Today: Proceedings, Vol.48, PP.647-649, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.706

  15. Reena Srivastava, Sadhna Shrivastava and Anurag Srivastava, “Graphene nanoribbon as HBr sensor: An ab-initio analysis”, Materials Today: Proceedings, Vol.48, PP.626-628, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.660

  16. Chetna Tewari, BoddepalliSanthiBhushan, Anurag Srivastava, and Nanda Gopal Sahoo, “Metal doped graphene oxide derived from Quercus ilex fruits for selective and visual detection of iron(III) in water: Experiment and theory,” Sustainable Chemistry and Pharmacy, Vol. 21, 100436, 2021, DOI: https://doi.org/10.1016/j.scp.2021.100436

  17. Kumar, Anurag Srivastava, Kaman Singh, Ashok Kumar , and Rayees A. Bhat, “Experimental and Quantum chemical analyses of S-benzyl-b-N-(1-(4 fluorophenyl)ethylidene)dithiocarbazate as biologically active agent,” Materials Today: Proceedings, 2021, https://inis.iaea.org/search/search.aspx?orig_q=RN:52097300

  18. Kirtesh Pratap Khare, Rachana Kathal, Neelima Shukla, Reena Srivastava, and Anurag Srivastava, “Orientation dependent DFT analysis of aniline and pyrrole based copolymer,” Materials Today: Proceedings, Vol.47, PP.6934-6937, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.05.193

  19. Sandeep Semwal, Sonal Agrawal, Anurag Srivastava and Gaurav Kaushal, “Analytical model for quasi‑ballistic transport in MOSFET including carrier backscattering,” Journal of Computational Electronics, Vol. 20, pages 838–847, 2021, DOI: https://doi.org/10.1007/s10825-021-01667-x

  20. Monika Srivastava and Anurag Srivastava, “DFT Analysis of Nitrogen and Boron Doped Graphene Sheet as Lead Detector,” Materials Science & Engineering B, Vol. 269, 115165, 2021, DOI: https://doi.org/10.1016/j.mseb.2021.115165

  21. Monika Srivastava and Anurag Srivastava, “Cu decorated functionalized Graphene for Arsenic sensing in Water: A First Principles Analysis,” Applied Surface Science, Vol.560, 149700, 2021, DOI: https://doi.org/10.1016/j.apsusc.2021.149700

  22. IshaCharak, M. Manhasa, A.K. Bedyala, Sukhbir Singh, Anurag Srivastava, H.C. Swart, and Vinay Kumar, “Structural and spectral studies of highly pure red-emitting Ca3B2O6:Eu3+ phosphors for white light emitting diodes,” Journal of Alloys and Compounds, Vol. 869, 159363, 2021, DOI: https://doi.org/10.1016/j.jallcom.2021.159363

  23. Kumar Gaurav, Boddepalli Santhibhushan, Ravi Mehla, and Anurag Srivastava, “Investigating Fluorobenzene based Single Electron Transistor as Toxic Gas Sensor” Journal of electronic materials, Vol. 50, PP.1022-1031, 2021, DOI: https://doi.org/10.1007/s11664-020-08663-0

  24. Sandeep Pandey, Manoj Karakoti, Karan Surana, Pawan Singh Dhapola, Boddepalli SanthiBhushan , Swaroop Ganguly , Pramod K. Singh , Ali Abbas, Anurag Srivastava & Nanda Gopal Sahoo, “Graphene Nanosheets Derived from Plastic Waste for the Application of DSSCs and Supercapacitors,” Scientific reports, 3916, 2021, DOI: https://doi.org/10.1038/s41598-021-83483-8

  25. Ankit Sirohi, Boddepalli SanthiBhushan and Anurag Srivastava, “Charge Transport in Polythiophene Molecular Device: DFT Analysis,” Journal of Molecular Modeling, Vol. 77, 2021, DOI: https://doi.org/10.1007/s00894-021-04680-w

  26. Sonal Agrawal, Anurag Srivastava, and Gaurav Kaushal, “Electron Transport in Boron Functionalised Armchair Graphene Nanoribbons: Potential interconnects,” Solid State Communications, Vol. 327, 114209, 2021, DOI: https://doi.org/10.1016/j.ssc.2021.114209

  27. Lovleen Kaur, Suman Mahendia, Sangeeta Saini and Anurag Srivastava, “Arsenic Sensing using Al/Fe doped Armchair Graphene Nanoribbons: Theoretical Investigations,” Journal of Physics and Chemistry of Solids, Vol. 152, 109975, 2021, DOI: https://doi.org/10.1016/j.jpcs.2021.109975

  28. Kumar Gaurav, Boddepalli SanthiBhushan, German Mino-Galaz, Gonzalo Gutierrez and Anurag Srivastava, “Hybridization and Torsion Defects influenced Electron Transport in Trans-Polyacetylene,” Physica E: Low-dimensional Systems and Nanostructures, Vol. 129, p.114628, 2021, DOI: https://doi.org/10.1016/j.physe.2021.114628

  29. Rayees Ahmad Bhata, D. Kumar, Aftab alam, Anurag Srivastava, Md.Shahzad Khan, “Synthesis, Spectral and Quantum-Chemical Studies on S-benzyl-β-N-(1-(4-fluorophenyl) ethylidene) dithiocarbazate,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6398-6412, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.174

  30. Puspa Raj Adhikari, Om prakashupadhyay, Gopi Chandra Kaphle, Piyush Dua and Anurag Srivastava, “Diameter Dependent Structural and Electronic Properties of TiC Nanotubes,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6536-6544, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.194

  31. Nagarajan, Anurag Srivastava, and R.Chandiramoulia, “Adsorption of nitrogen dioxide on rutile titanium dioxide nanostructures: DFT investigation,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6429-6440, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.178

  32. Sushmita Dandeliya and Anurag Srivastava, “Defected graphene-based alcohol molecule sensor,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6475-6480, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.185

  33. Chandiramouli, Anurag Srivastava, and S. Sriram and V.Nagarajana, “Structural and electronic properties of InGaAs, InGaP and InGaSb nanostructures – A density functional theory approach,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6489-6498, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.187

  34. Anurag Srivastava and R. Chandiramouli, “Electronic and band structure studies on In and N doped β-Ga2O3nanostructures from first-principles calculations,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6418-6428, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.177

  35. Anu, Archana Sharma, Md. Shahzad Khan, Anurag Srivastava, MushahidHusaina, and Mohd. Shahid Khan, “Single Electron Transistor Based on Chromium Complex of Thiophene: First Principle Study,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6338-6342, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.163

  36. Om Prakash Upadhyay, Puspa Raj Adhikari, Tarani Prasad Yadav, Gopi Chandra Kaphle and Anurag Srivastava, “Half-Metallic and Magnetic Properties for Cu2O Nanowire: Ab-initio Study,” Materials Today: Proceedings, Volume 47, Part 18, 2021, Pages 6526-6535, 2021, DOI: https://doi.org/10.1016/j.matpr.2021.08.193