Biography
Dr. Vivekanand Shukla is a computational materials physicist specializing in untangling the intricate connections between structures and properties of materials. His research revolves around harnessing computational techniques to investigate material behavior, strongly emphasizing energy-related applications and pioneering advancements in Density Functional Theory (DFT) methods.
With a bachelor's degree in mathematics and a master's in physics from DDU Gorakhpur University, he pursued an MTech in materials science at the Indian Institute of Technology Kanpur. His master's thesis delved into synthesizing and characterizing Graphitic Carbon Nitride (g-C3N4) for diverse device applications. A recipient of the European Union's Erasmus Mundus scholarship, Dr. Vivek embarked on his doctoral journey in computational material physics in the materials theory division at Uppsala University, Sweden. His doctoral work involved employing first-principles DFT calculations, non-equilibrium Green’s function methods, ab initio molecular dynamics, and phonon dispersion analyses to investigate a wide array of nanomaterials, nanostructures, and biomolecular systems under varying conditions. His projects ranged from molecular electronics and 2D materials to energy storage and the intriguing anticarcinogenic properties of quantum dots. During his postdoctoral tenure at Chalmers University of Technology, Sweden, he was involved in developing and refining van der Waals (vdW) inclusive exchange-correlation functionals, notably the vdW-DF method. He helped introduce two range-separated hybrids (RSH) within vdW-DF, seamlessly integrated into the open-source Quantum Espresso code. During his second postdoctoral tenure at the Technical University Dresden, He delved into the transformative potential of heterostructures formed by novel magnetic 2D materials. This exploration included probing the interaction dynamics between 2D antiferromagnetic semiconductors, valley-polarized transition metal dichalcogenides, and superconductors.
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Currently contributing to the research community at IIT Ropar, his group is dedicated to tackling energy storage, energy harvesting, and nanotechnological challenges. Employing high-performance computational design, he seeks optimal material combinations based on stability, functionality, and practicality. He envisions integrating machine learning techniques and method development to explore novel functional materials and heterostructures, spanning applications from solar cells and light-emitting diodes to spintronics and quantum computing.
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Area of Research
Computational Materials Physics, Energy Materials, Optoelectronics, Quantum Transport, Magnetism and spintronics
Education
- PhD;Â Department of Physics and Astronomy, Uppsala University Sweden
- MTech;Â Materials Science, Indian Institute of Technology Kanpur
- MSc;Â Physics, Deen Dayal Upadhyay Gorakhpur University
- BSc;Â Maths, Deen Dayal Upadhyay Gorakhpur University
Work Experience
- Assistant Professor: Indian Institute of Technology Ropar (06/2023-present)
- Postdoctoral Fellow: Technical University Dresden, Dresden, Germany (08/2022-06/2023)
- Researcher: Microtechnology & NanoSciences, Chalmers University of Technology, Gothenburg, Sweden (05/2021-06/2022)
- Postdoctoral Fellow: Microtechnology & Nanosciences, Chalmers University of Technology, Gothenburg, Sweden (05/2019-04/2021)
- Doctoral Researcher: Department of Physics and Astronomy, Uppsala University Sweden, 10/2014-03/2019
- Junior Research Fellow, Indian Institute of Technology Kanpur, India, 08/2012-06/2014
Resume
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Research
Our research focuses on using first principles computational modeling techniques like density functional theory (DFT) and many-body perturbation theory (MBPT) to study and design novel materials. We leverage Quantum Mechanics laws to calculate material properties without empirical assumptions, covering structural, vibrational, electronic, magnetic, transport, and optical aspects. Our expertise includes automated high-throughput screening and analytical modeling to accelerate materials discovery. Key areas of focus include computational condensed matter physics, renewable energy materials, and quantum materials, particularly complex organic and inorganic phases. Our computational work benefits from collaboration with experimental efforts at IIT Ropar, national and international collaborations.
- Materials design for energy: An Edisonian laboratory exploration (i.e. growth + characterization) via trial-and-error processes of many candidate materials is considered impractical these days. High-throughput computing is cost effective way to design new materials and investigate their properties. Which can further be complemented with statistical methods such as data driven approach, supervised and unsupervised machine learning methods. One of the example ideas is to understand the structure-property relations in bulk and layered hybrid-perovskites, oxides, 2D materials, and nanostructure. Our focus is theoretical and computational research in materials, particularly to enable a better understanding of experiments.
- Quantum transport in nanoscale devices: In our research group, we focus on predicting quantum transport properties of complex systems using Nonequilibrium Greens function method implemented in the TranSiesta code. Our work includes exploring single molecular rectifiers, length-dependent thermal and electronic conductance in molecular wires, as well as pristine and defected 2D materials and nano-junctions. These materials hold promise for future electronic devices, addressing challenges in semiconductor chip miniaturization.
- Method development and benchmarking: The choice of exchange-correlation (xc) functional significantly impacts the accuracy of DFT calculations. In condensed matter, various interatomic forces, notably vdW forces, are crucial, particularly in sparse matter like biomolecular, heterostructures, and vdW interfaces. GGAs often perform inadequately in these cases, prompting the development of semi-empirical corrections. The vdW-DF method offers a systematic, nonlocal approximation for xc energy functional in DFT, demonstrating effectiveness in addressing perovskites, ferroelectric polymer polarization, magnetic crystals, and biomolecular problems. Recent introduction, range-separated hybrids (RSH), surpasses dispersion corrected xc functionals. Our current research focuses on benchmarking xc functionals against experiments and high-level theory and employing machine learning to enhance accuracy.
- Magnetism and spintronics: We perform large-scale computational studies of bulk and layered materials towards spintronics applications. In particular, we study spin textures, spin-to-charge conversion and coupling between different degrees of freedom, based on the ab-initio calculations and symmetry analysis for hundreds of existing and hypothetical crystals. We aim on finding materials that combine multiple functionalities, useful to design all-in-one devices for spintronics and nanoelectronics. Finally, we study van der Waals heterostructures, also including exotic phenomena emerging from their moiré patterns.
Group Member
Doctoral Candidates:
1. Abhishek KumarÂ
  MSc. Govt. PG College Chandigarh
  Project: vdW Heterostructures of magentic and nonmagnetic layered materials
2. DharmenderÂ
  MSc. Jamia-Millia Islamia University Delhi
  Project: Ab-initio prediction of Hubbard U parameter for energy materials
3. VikasÂ
  MSc. Chandigarh University
  Project: Structure-Property relation in Layered Hybrid Perovskites for photovoltaics applications
MSc Project Candidates:
1. Praveen Kumar
  MSc. IIT Ropar (2023-2025)
  Project: Materials modelling for alkali ion battery anode
2. Rishabh SirswaÂ
  MSc. IIT Ropar (2023-2025)
  Project: Layered magnetic materials: First principal simulationsÂ
BTech Project Candidates:
1. Karthik ShenoyÂ
2. Pakkiragari Haribhagwan
  Project: Machine learning methods for optoelectronic properties of perovskitesÂ
Summer Internship students (2024):
- Janamejaya Meher, MSc Physics, NIT Rourkela
- Ranveer Shahaji Desai, BS Physics, IISER Bhopal
Publications
1. A sub 20 nm metal-conjugated molecule junction acting as a nitrogen dioxide sensorI H Wani, S H M Jafri, J Wärnå, A Hayat, H Li,
Dr. Vivekanand Shukla, A Orthaber, A Grigoriev, R Ahuja and K Leifer,
Nanoscale 11, 6571
11, 6571
2. Anticarcinogenic activity of blue fluorescent hexagonal boron nitride quantum dots: as an effective enhancer for DNA cleavage activity of anticancer drug doxorubicinS Umrao, A K Maurya,
Dr. Vivekanand Shukla, A Grigoriev, R Ahuja, M Vinayak, R R Srivastava, P S Saxena, I Oh, and A Srivastava,
Materials Today Bio
1, 1000001
Open Position
- We eagerly seek motivated students aspiring to pursue their Ph.D. within our group. The upcoming Ph.D. admissions call from IIT Ropar is expected towards the year's end (April-May 2025). For further information, please refer to the institute and departmental website or contact us via email at vivekanand.shukla@iitrpr.ac.in. Your inquiries are warmly welcomed.
- The team welcomes candidates interested in jointly applying for national postdoctoral fellowships like NPDF and WISE-PDF. Reach out to vivekanand.shukla@iitrpr.ac.in to discuss project ideas. Your proactive engagement is valued.
Teaching
- PHY201: Physical lab 1, 3rd semester BTech Engineering Physics
- PH560: Semiconductor PhysicsÂ
- PH513: Numerical methods and programming
- PH605: Advanced Numerical Techniques
- PH305: Semiconductor Physics and applications
