Vaishali Roondhe
Research areas: Materials Science · Materials Chemistry · Graphene research and applications · 2D Materials and Applications · Advanced Thermoelectric Materials and Devices
0000-0002-9825-1101
About
I am a computational condensed matter physicist working in first-principles density functional theory. I completed my Ph.D. in Physics at The Maharaja Sayajirao University of Baroda, India, with a thesis on the structural, electronic, and vibrational properties of functionalized graphene quantum dots, including work carried out under an Indo-Poland bilateral collaboration on thermoelectric transport in two-dimensional materials. I subsequently held an Institute Postdoctoral Fellowship at IIT Bombay, working on low-dimensional materials for energy applications, followed by a Postdoctoral Fellowship in the Department of Chemistry, University of Turin, Italy, where my research focused on the modelling and process engineering of Heusler alloys for thermoelectric and spintronic applications, supported by an ISCRA-C computational grant from CINECA, Bologna. My broader research interests span electronic structure theory, magnetism and spintronics, thermoelectricity, and energy materials including solar cells, electrocatalysis, and battery systems studied across length scales from quantum dots to bulk compounds. I have authored 24 peer-reviewed publications, three book chapters, and serve as a reviewer for several international journals.
Employment
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Education
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Projects & Funding
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Modelling and process engineering of Heusler alloys for thermoelectric waste heat harvesting and spintronic applications CINECA, Bologna, Italy
Publications (31)
- Robustness of Half‐Metallicity and Spin‐Dependent Transport in Defective Co 2 HfSn and Co 2 ZrSn Heusler Alloys Save
- Defect engineering in two-dimensional pentagonal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:msub> <mml:mi>PdTe</mml:mi> <mml:mn>2</mml:mn> … Save
- Enhanced Hydrogen Evolution Reaction Activity of Nitrogen-Deficient hg-C3N4 Quantum Dot Save
- Impact of varying lateral interface ratio on the excitonic and spectral features of planar Graphene Quantum Dot/h-BN van der Waals heterostructures for optoelectronic applications: A Density Functional theory study Save
- A first-principles study of the electronic, vibrational, and optical properties of planar SiC quantum dots Save
- Exploring A‐Site Cation Variations in Dion–Jacobson Two‐Dimensional Halide Perovskites for Enhanced Solar Cell Applications: A Density Functional Theory Study Save
- Tuning the electronic and optical properties of hg-C3N4 quantum dots with edge-functionalization: a computational perspective Save
- Janus Functionalized Boron‐Nitride Nanosystems as a Potential Application for Absorber Layer in Solar Cells Save
- On using non-Kekulé triangular graphene quantum dots for scavenging hazardous sulfur hexafluoride components Save
- Density functional theory study of the hydrogen evolution reaction in haeckelite boron nitride quantum dots Save
- Role of functionalized graphene quantum dots in hydrogen evolution reaction: A density functional theory study Save
- DFT assisted study on activation of surface acidic –COOH debris in graphene oxide supported catalyst for benzyl alcohol oxidation Save
- Strain-Engineered Electronic and Thermoelectric Properties of Two-Dimensional SnGe Save
- Enhancing the electronic and phonon transport properties of two-dimensional hexagonal boron nitride through oxygenation: A first principles study Save
- Hydrogen adsorption on pristine and platinum decorated graphene quantum dot: A first principle study Save
- The Reynolds number modulated low frequency dynamical modes of aqueous medium embedded spherical virus and implications to detecting and killing viruses Save
- Effect of aqueous medium on low-frequency dynamics, chemical activity and physical properties of a spherical virus Save
- Four-fold enhancement in the thermoelectric power factor of germanium selenide monolayer by adsorption of graphene quantum dot Save
- Graphene Oxide Supported Oxovanadium (IV) Complex for Catalytic Peroxidative Epoxidation of Styrene: An Eye‐Catching Impact of Solvent Save
- Thermal transport properties of boron nitride based materials: A review Save