Picture of Siby Thomas

Siby Thomas, Dr. Ph.D.

Technical University of Munich

Associate Professorship of Simulation of Nanosystems for Energy Conversion (Prof. Gagliardi)

Place of employment

Associate Professorship of Simulation of Nanosystems for Energy Conversion (Prof. Gagliardi)

Work:
Hans-Piloty-Straße 1(5901)/III
85748 Garching b. München

Curriculum Vitae

08/2021 - present PostDoc, Technical University of Munich (TUM), Germany
08/2019 - 07/2021 Postdoctoral Research Associate, Colorado School of Mines, USA
09/2017 - 06/2019 Postdoctoral Researcher, Hanyang University, Ansan, Republic of Korea
01/2012 - 07/2017 Doctoral fellow (Ph.D), National Institute of Technology, Karnataka (NIT-K), Surathkal, India
05/2012 - 07/2012 Summer internship training program in Physics (STIP-12), Indira Gandhi Centre for Atomic Research (IGCAR), Kalpakkam, Tamilnadu, India.
06/2009 - 05/2011 M.Sc., Physics, Mahatma Gandhi University, Kottayam, Kerala, India
06/2006 - 05/2009 B.Sc., Physics, Kannur University, Kerala, India

Fields of Research

  • Computational studies of nanomaterials, low-dimensional materials, functional materials and alloys
  • Density Functional Theory (DFT), Classical/ab-initio Molecular Dynamics (AIMD/MD), Machine Learning
  • Applications of materials for energy storage, bio and gas sensing, supercapacitors, electronic devices and additive manufacturing

Supervising & Tutoring

Supervising & Tutoring

Teaching

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MA: Master Thesis, BA: Bachelor Thesis, DA: Diploma Thesis,
FP: Forschungspraxis, IP: Ingenieurpraxis


Habilitation by Siby Thomas

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Publications at Simulation of Nanosystems for Energy Conversion, Prof. Alessio Gagliardi

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2022

  • Thomas, S.; Madam, A.K.; Zaeem, M.A.: From Fundamental to CO2 and COCl2 Gas Sensing Properties of Pristine and Defective Si2BN Monolayer. Phys. Chem. Chem. Phys., Accepted Manuscript 2022-01, 2022 mehr… BibTeX Volltext ( DOI )
  • Moolayadukkam, S.; Bopaiah, K.A.; Parakkandy, P.K.; Thomas, S.: Antimony (Sb)-Based Anodes for Lithium–Ion Batteries: Recent Advances. Condens. Matter 7(1), 27 2022-03, 2022 mehr… BibTeX Volltext ( DOI )
  • Namsheer, K.; Thomas, S.; Sharma, A.; Thomas, S.A.; Sree Raj, K.A.; Kumar, V.; Gagliardi, A.; Aravind, A.; Rout, C.S.: Rational design of selenium inserted 1T/2H mixed-phase molybdenum disulfide for bifunctional energy storage and pollutant degradation applications. Nanotechnology in press 2022-07, 2022 mehr… BibTeX Volltext ( DOI )
  • Plummer, G.; Thomas, S.; Zaeem, M.A.; Tucker, G.J.: Bond-order potential for the surface-terminated titanium carbide MXene monolayers Tin+1CnTx (n = 1 , 2 , or 3 ;T = − O or − F). Phys. Rev. B 106, 054105 2022-08, 2022 mehr… BibTeX Volltext ( DOI )
  • Thomas, S.; Hildreth, O.; Zaeem, M.A.: Unveiling the effect of vacancy defects on structural, mechanical, electronic and diffusion properties of copper (I) iodide. Scripta Materialia Volume 213, May 114634 2022-05, 2022 mehr… BibTeX Volltext ( DOI )
  • Thomas, S.; Thulaseedasan, S.; Zaeem, M.A.: Surface functionalization effect on physical properties and quantum capacitance of Ca2C MXenes. FlatChem Volume 35, 100414 2022-09, 2022 mehr… BibTeX Volltext ( DOI )
  • Thomas, S.; Yazdanparast, S.; Hildreth, O.; Zaeem, M.A.: Formation energies, electronic properties and elemental diffusion of Cu–Cr–Nb (GRCop) alloys. Physica B: Condensed Matter, 413909 In Press, Journal Pre-proof 2022-04, 2022 mehr… BibTeX Volltext ( DOI )
  • Vigneshwaran, J.; Jose, J.; Thomas, S.; Gagliardi, A.; Thelakkat, M.; Jose, S.P.: Flexible quasi-solid-state supercapacitors based on Ti3C2-Polypyrrole nanocomposites. Electrochimica Acta Volume 429, 141051 2022-10, 2022 mehr… BibTeX Volltext ( DOI )

Publications

Unveiling the role of atomic defects on the electronic, mechanical and elemental diffusion properties in CuS
S Thomas, O Hildreth, M Asle Zaeem
Scripta Materialia 192, 94-99
1 2021
Phosgene Gas Sensing of Ti2CT2 (T= F−, O−, OH−) MXenes
S Thomas, M Asle Zaeem
Advanced Theory and Simulations, 2000250
  2021
Mechanically robust, self-healing graphene like defective SiC: A prospective anode of Li-ion batteries
MS Manju, S Thomas, SU Lee, AK Madam
Applied Surface Science, 148417
  2021
Solution processed Ni2Co layered double hydroxides for high performance electrochemical sensors
RC Sahoo, S Moolayadukkam, S Thomas, MA Zaeem, HSSR Matte
Applied Surface Science 541, 148270
  2021
Anharmonicities in the temperature-dependent bending rigidity of BC3 monolayer
MS Mrudul, S Thomas, KM Ajith
Journal of Physics and Chemistry of Solids 146, 109574
  2020
Strain induced structural transformation, mechanical and phonon stability in silicene derived 2D-SiB
MS Manju, S Thomas, P Anees, SU Lee, KM Ajith
Journal of Industrial and Engineering Chemistry 90, 399-406
  2020
Two-Dimensional Boron–Phosphorus Monolayer for Reversible NO2 Gas Sensing
S Thomas, V Kumar, DR Roy, MA Zaeem
ACS Applied Nano Materials 3 (10), 10073-10081
3 2020
A new planar BCN lateral heterostructure with outstanding strength and defect-mediated superior semiconducting to metallic properties
S Thomas, M Asle Zaeem
Physical Chemistry Chemical Physics 22, 22066-22077
2 2020
Strain-induced work function in h-BN and BCN monolayers
S Thomas, MS Manju, KM Ajith, SU Lee, MA Zaeem
Physica E: Low-dimensional Systems and Nanostructures 123, 114180
7 2020
Effect of temperature and defects on the mechanical and electronic properties of stacked van der Waals materials: The example of boron carbo-nitride
S Thomas, M Zaeem
Bulletin of the American Physical Society 65
  2020
Stone-Wales type defect induced performance enhancement in BC3 monolayer for Lithium-ion battery anode applications
S Thomas, M Zaeem
Bulletin of the American Physical Society 65
  2020
Stone–Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications
S Thomas, AK Madam, MA Zaeem
The Journal of Physical Chemistry C 124 (11), 5910-5919
13 2020
Rational design of a PC3 monolayer: A high-capacity, rapidly charging anode material for sodium-ion batteries
S Jana, S Thomas, CH Lee, B Jun, SU Lee
Carbon 157, 420-426
5 2020
Temperature-dependent lithium diffusion in phographene: Insights from molecular dynamics simulation
S Thomas, S Jana, B Jun, CH Lee, SU Lee
Journal of Industrial and Engineering Chemistry 81, 287-293
4 2020
Role of transition metals in layered double hydroxides for differentiating the oxygen evolution and nonenzymatic glucose sensing
S Moolayadukkam, S Thomas, RC Sahoo, CH Lee, SU Lee, HSSR Matte
ACS applied materials & interfaces 12 (5), 6193-6204
11 2020
Stone–Wales Defect Induced Performance Improvement of BC₃ Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications
S Thomas, AK Madam, MA Zaeem
 
  2020
Phographene as a High-Performance Anode Material With High Specific Capacity and Fast Li Diffusion: From Structural, Electronic, and Mechanical Properties to LIB Applications
S Thomas, CH Lee, S Jana, B Jun, SU Lee
The Journal of Physical Chemistry C 123 (35), 21345-21352
9 2019
Two-dimensional haeckelite h567: A promising high capacity and fast Li diffusion anode material for lithium-ion batteries
S Thomas, H Jung, S Kim, B Jun, CH Lee, SU Lee
Carbon 148, 344-353
20 2019
B 3 S monolayer: Prediction of a high-performance anode material for lithium-ion batteries
S Jana, S Thomas, CH Lee, B Jun, SU Lee
Journal of Materials Chemistry A 7 (20), 12706-12712
14 2019
Atomistic insights into the anisotropic mechanical properties and role of ripples on the thermal expansion of h-BCN monolayers
S Thomas, SU Lee
RSC advances 9 (3), 1238-1246
18 2019
Atomistic dynamics investigation of the thermomechanical properties and Li diffusion kinetics in ψ-graphene for LIB anode material
S Thomas, EB Nam, SU Lee
ACS applied materials & interfaces 10 (42), 36240-36248
19 2018
Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods
S Thomas, KM Ajith, SU Lee, MC Valsakumar
RSC advances 8 (48), 27283-27292
16 2018
Effect of ripples on the finite temperature elastic properties of hexagonal boron nitride using strain-fluctuation method
S Thomas, KM Ajith, MC Valsakumar
Superlattices and Microstructures 111, 360-372
8 2017
Empirical potential influence and effect of temperature on the mechanical properties of pristine and defective hexagonal boron nitride
S Thomas, KM Ajith, MC Valsakumar
Materials Research Express 4 (6), 065005
9 2017
Molecular Dynamics Studies of the Structural, Thermo-Mechanical and Finite Size Elastic Properties of Hexagonal Boron Nitride
S Thomas
National Institute of Technology Karnataka, Surathkal
  2017
Young's modulus of defective graphene sheet from intrinsic thermal vibrations
S Thomas, MS Mrudul, KM Ajith, MC Valsakumar
Journal of Physics: Conference Series 759 (1), 012048
6 2016
Directional anisotropy, finite size effect and elastic properties of hexagonal boron nitride
S Thomas, KM Ajith, MC Valsakumar
Journal of Physics: Condensed Matter 28 (29), 295302
37 2016
Structural analysis of graphene and h-BN: A molecular dynamics approach
S Thomas, KM Ajith, MC Valsakumar
AIP Conference Proceedings 1728 (1), 020608
  2016
Temperature dependent structural properties and bending rigidity of pristine and defective hexagonal boron nitride
S Thomas, KM Ajith, S Chandra, MC Valsakumar
Journal of Physics: Condensed Matter 27 (31), 315302
41 2015
Molecular dynamics simulation of the thermo-mechanical properties of monolayer graphene sheet
S Thomas, KM Ajith
Procedia Materials Science 5, 489-498
16 2014
Lib
S Thomas
IV Phys. lectio 17a
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