oleksanm

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Research expertise

We use world-leading and very powerful computer simulation tools as well as knowledge in solid-state physics to develop the understanding of perspective materials for energy storage and conversion with a primary focus on low-dimensional and amorphous semiconductors. Working closely with leading experimental and theoretical groups around the world, we develop strategies for programming materials for application in solar cells and metal-ion batteries.

Academic qualifications
2013 Ph.D. Degree, School of Materials Science and Engineering, Nanyang Technological University, Singapore
2010 Master’s Degree in Solid State Physics, Department of Physics, Cherkasy National University, Ukraine
2008 Bachelor’s Degree in Physics, Department of Physics, Cherkasy National University, Ukraine

Professional experience
2017-          Researcher at Centre for Materials Science and Nanotechnology (SMN), University of Oslo, Norway 
2018-          Visiting scholar at Renewable and Sustainable Energy Institute (RASEI), University of Colorado Boulder, USA
2016-2017  Guest researcher at Centre for Materials Science and Nanotechnology (SMN), University of Oslo, Norway
2016-2017  Postdoctoral research fellow at School of Materials Science and Engineering, Nanyang Technological University, Singapore 
2014-2016  Postdoctoral research fellow at Centre for Materials Science and Nanotechnology (SMN), University of Oslo, Norway
2012-2014  Research assistant at Department of Mechanical Engineering, National University of Singapore, Singapore

Publications
48 published works are published in leading international journals (e.g., Advanced Materials, Advanced Energy Materials, Nano Energy, Angewandte Chemie, Physical Review Letters, Nanoscale, Journal of Power Sources, Journal of Materials Chemistry, Physical Chemistry Chemical Physics, Physical Review B)
>25 papers are without Ph.D. supervisor, >25 publications are published within last 5 years 
22 publications are as first/corresponding/equal contribution author  
7 drafts are in preparation
2 papers are the top 1% of the field of Chemistry according to Web of Science
One paper was chosen by the editors as hot paper in Angewandte Chemie International Edition
One paper was included in the top ten list of the highest impact research papers of 2015 at Royal Institute of Technology (Sweden)

Reviewer for international journals: Energy & Environmental Science, 2D Materials, Journal of Physical Chemistry C, Physical Chemistry Chemical Physics, RSC Advances, New Journal of Chemistry, Journal of Alloys and Compounds, Journal of Physics D: Applied Physics, Journal of Physics of Condensed Matter, Computational Materials Science, Materials Chemistry and Physics, Physica E: Low-dimensional Systems and Nanostructures, Surface Science, Physics Letters A, Thin Solid Films, Physica Status Solidi B: Basic Solid State Physics, Chemical Physics, Nanoscience and Nanotechnology Letters, Modern Physics Letters B, Materials Research Innovations

 

Tags: Computational Materials Science, Batteries, Nano materials, Diffusion, Oxides

Publications

  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2021). Chemistry of Oxygen Ionosorption on SnO2 Surfaces. ACS Applied Materials & Interfaces. ISSN 1944-8244. 13(28), p. 33664–33676. doi: 10.1021/acsami.1c08236.
  • Malyi, Oleksandr & Acosta, Carlos Mera (2020). Amorphization of Indirect Band Gap Semiconductors to Tune Their Optoelectronic Properties. Journal of Physical Chemistry C. ISSN 1932-7447. 124(27), p. 14432–14438. doi: 10.1021/acs.jpcc.0c02332.
  • Malyi, Oleksandr; Dalpian, Gustavo M; Zhao, Xin-Gang; Wang, Zhi & Zunger, Alex (2019). Realization of predicted exotic materials: The burden of proof. Materials Today. ISSN 1369-7021. 32, p. 35–45. doi: 10.1016/j.mattod.2019.08.003.
  • Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Malyi, Oleksandr; Boström, Mathias & Milton, K. A. [Show all 9 contributors for this article] (2019). Effect of excess charge carriers and fluid medium on the magnitude and sign of the Casimir-Lifshitz torque . Physical review B (PRB). ISSN 2469-9950. 100(20). doi: 10.1103/PhysRevB.100.205403. Full text in Research Archive
  • Sopiha, Kostiantyn; Malyi, Oleksandr & Persson, Clas (2019). First-principles mapping of the electronic properties of two-dimensional materials for strain-tunable nanoelectronics. ACS Applied Nano Materials. ISSN 2574-0970. 2(9), p. 5614–5624. doi: 10.1021/acsanm.9b01164.
  • Zhang, Yanyan; Tang, Yuxin; Deng, Jiyang; Leow, Wan Ru; Xia, Huarong & Zhu, Zhiqiang [Show all 13 contributors for this article] (2019). Correlating the Peukert's Constant with Phase Composition of Electrode Materials in Fast Lithiation Processes. ACS Materials Letters. ISSN 2639-4979. 1(5), p. 519–525. doi: 10.1021/acsmaterialslett.9b00320.
  • Malyi, Oleksandr; Yeung, M. .T; Poeppelmeier, K. R.; Persson, Clas & Zunger, A (2019). Spontaneous Non-stoichiometry and ordering in Degenerate but Gapped Transparent Conductors. Matter. ISSN 2590-2393. 1(1), p. 280–294. doi: 10.1016/j.matt.2019.05.014.
  • Boström, Mathias; Corkery, Robert W.; Lima, Eduardo R. A.; Malyi, Oleksandr; Buhmann, Stefan Yoshi & Persson, Clas [Show all 9 contributors for this article] (2019). Dispersion Forces Stabilize Ice Coatings at Certain Gas Hydrate Interfaces That Prevent Water Wetting. ACS Earth and Space Chemistry. ISSN 2472-3452. 3, p. 1014–1022. doi: 10.1021/acsearthspacechem.9b00019.
  • Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2019). Energy, phonon, and dynamic stability criteria of two-dimensional materials. ACS Applied Materials & Interfaces. ISSN 1944-8244. doi: 10.1021/acsami.9b01261. Full text in Research Archive
  • Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2019). Noble gas as a functional dopant in ZnO. npj Computational Materials. ISSN 2057-3960. 5. doi: 10.1038/s41524-019-0174-3. Full text in Research Archive
  • Tang, Yuxin; Zhang, Yanyan; Malyi, Oleksandr; Bucher, Nicolas; Xia, Huarong & Xi, Shibo [Show all 15 contributors for this article] (2018). Identifying the origin and contribution of surface storage in TiO2(B) nanotube electrode by in-situ dynamic valence state monitoring. Advanced Materials. ISSN 0935-9648. 30(33), p. 1–10. doi: 10.1002/adma.201802200.
  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Suppression of surfaces states at cubic perovskite (001) surfaces by CO2 adsorption . Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 20(27), p. 18828–18836. doi: 10.1039/c8cp02535e. Full text in Research Archive
  • Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Malyi, Oleksandr; Boström, Mathias & Milton, Kimball A. [Show all 8 contributors for this article] (2018). Distance-dependent sign reversal in the Casimir-Lifshitz torque. Physical Review Letters. ISSN 0031-9007. 120(13), p. 1–6. doi: 10.1103/PhysRevLett.120.131601. Full text in Research Archive
  • Boström, Anders Mathias; Dou, Maofeng; Malyi, Oleksandr; Parashar, Prachi; Parsons, Drew F. & Brevik, Iver Håkon [Show all 7 contributors for this article] (2018). Fluid-sensitive nanoscale switching with quantum levitation controlled by α-Sn/β-Sn phase transition. Physical review B (PRB). ISSN 2469-9950. 97:125421(12), p. 1–9. doi: 10.1103/PhysRevB.97.125421. Full text in Research Archive
  • Malyi, Oleksandr; Sopiha, Kostiantyn; Radchenko, Ihor; Wu, Ping & Persson, Clas (2018). Tailoring electronic properties of multilayer phosphorene by siliconization. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 20(3), p. 2075–2083. doi: 10.1039/c7cp06196j. Full text in Research Archive
  • Zhang, Yanyan; Malyi, Oleksandr; Tang, Yuxin; Wei, Jiaqi; Zhu, Zhiqiang & Xia, Huarong [Show all 12 contributors for this article] (2017). Reducing the Charge Carrier Transport Barrier in Functionally Layer-Graded Electrodes. Angewandte Chemie International Edition. ISSN 1433-7851. 56(47), p. 14847–14852. doi: 10.1002/anie.201707883.
  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2017). Band gap modulation of SrTiO3 upon CO2 adsorption. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 19(25), p. 16629–16637. doi: 10.1039/c7cp01462g.
  • Tang, Yuxin; Deng, Jiyang; Li, Wenlong; Malyi, Oleksandr; Zhang, Yanyan & Zhou, Xinran [Show all 11 contributors for this article] (2017). Water-soluble sericin protein enabling stable solid-electrolyte interphase for fast charging high voltage battery electrode. Advanced Materials. ISSN 0935-9648. 29. doi: 10.1002/adma.201701828.
  • Boström, Mathias; Malyi, Oleksandr; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Thiyam, Priyadarshini & Milton, Kimball A. [Show all 9 contributors for this article] (2017). Lifshitz interaction can promote ice growth at water-silica interfaces. Physical review B (PRB). ISSN 2469-9950. 95(15). doi: 10.1103/PhysRevB.95.155422. Full text in Research Archive
  • Malyi, Oleksandr; Sopiha, Kostiantyn; Draxl, Claudia & Persson, Clas (2017). Stability and electronic properties of phosphorene oxides: from 0-dimensional to amorphous 2-dimensional structures. Nanoscale. ISSN 2040-3364. 9(7), p. 2428–2435. doi: 10.1039/c6nr08810d.
  • Boström, Mathias; Malyi, Oleksandr; Thiyam, Priyadarshini; Berland, Kristian; Brevik, Iver Håkon & Persson, Clas [Show all 7 contributors for this article] (2016). The influence of Lifshitz forces and gas on premelting of ice within porous materials. Europhysics letters. ISSN 0295-5075. 115(1). doi: 10.1209/0295-5075/115/13001. Full text in Research Archive
  • Thiyam, Priyadarshini; Lima, Eduardo R. A.; Malyi, Oleksandr; Parsons, Drew F.; Buhmann, Stefan Yoshi & Persson, Clas [Show all 7 contributors for this article] (2016). Effects of van der Waals forces and salt ions on the growth of water films on ice and the detachment of CO2 bubbles. Europhysics letters. ISSN 0295-5075. 113. doi: 10.1209/0295-5075/113/43002.
  • Rui, Xianhong; Tang, Yuxin; Malyi, Oleksandr; Gusak, Andriy; Zhang, Yanyan & Niu, Zhiqiang [Show all 11 contributors for this article] (2016). Ambient dissolution-recrystallization towards large-scale preparation of V2O5 nanobelts for high-energy battery applications. Nano Energy. ISSN 2211-2855. 22, p. 583–593. doi: 10.1016/j.nanoen.2016.03.001.
  • Malyi, Oleksandr; Boström, Mathias; Kulish, Vadym; Thiyam, Priyadarshini; Parsons, Drew F. & Persson, Clas (2016). Volume dependence of dielectric properties of amorphous SiO2. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 18(10), p. 7483–7489. doi: 10.1039/c5cp06775h.
  • Legrain, Fleur; Malyi, Oleksandr & Manzhos, Sergei (2015). Insertion energetics of lithium, sodium, and magnesium in crystalline and amorphous titanium dioxide: A comparative first-principles study. Journal of Power Sources. ISSN 0378-7753. 278, p. 197–202. doi: 10.1016/j.jpowsour.2014.12.058.
  • Legrain, Fleur; Malyi, Oleksandr; Persson, Clas & Manzhos, Sergei (2015). Comparison of alpha and beta tin for lithium, sodium, and magnesium storage: An ab initio study including phonon contributions. Journal of Chemical Physics. ISSN 0021-9606. 143(20). doi: 10.1063/1.4936284.
  • Thiyam, Priyadarshini; Malyi, Oleksandr; Persson, Clas; Buhmann, Stefan Yoshi; Parsons, Drew F. & Boström, Mathias (2015). Effective Lennard-Jones parameters for CO2-CO2 dispersion interactions in water and near amorphous silica-water interfaces. Progress in Electromagnetics Research Symposium. ISSN 1559-9450. 2015-January, p. 1289–1296.
  • Malyi, Oleksandr; Thiyam, Priyadarshini; Boström, Mathias & Persson, Clas (2015). A first principles study of CO2 adsorption on α-SiO2(001) surfaces . Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 17(31), p. 20125–20133. doi: 10.1039/c5cp02279g.
  • Kulish, Vadym; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2015). Phosphorene as anode material for Na-ion batteries: a first-principles study. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 17, p. 13921–13928. doi: 10.1039/C5CP01502B.
  • Boström, Mathias; Dou, Maofeng; Thiyam, Priyadarshini; Parsons, Drew F.; Malyi, Oleksandr & Persson, Clas (2015). Increased porosity turns desorption to adsorption for gas bubbles near water-SiO2, interface. Physical Review B. Condensed Matter and Materials Physics. ISSN 1098-0121. 91:075403, p. 1–5. doi: 10.1103/PhysRevB.91.075403.
  • Malyi, Oleksandr; Sopiha, Kostiantyn; Kulish, Vadym; Tan, Teck L.; Manzhos, Sergei & Persson, Clas (2015). A computational study of Na behavior on graphene. Applied Surface Science. ISSN 0169-4332. 333, p. 235–243. doi: 10.1016/j.apsusc.2015.01.236.
  • Kulish, Vadym; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2015). Adsorption of metal adatoms on single-layer phosphorene. Physical Chemistry, Chemical Physics - PCCP. ISSN 1463-9076. 17(2), p. 992–1000. doi: 10.1039/c4cp03890h.
  • Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, K. V.; Persson, Clas; Schaden, Martin & Brevik, Iver Håkon [Show all 10 contributors for this article] (2015). Anisotropic contribution to the van der Waals and the Casimir-Polder energies for CO2 and CH4 molecules near surfaces and thin film. Physical Review A. Atomic, Molecular, and Optical Physics (PRA). ISSN 1050-2947. 92(5). doi: 10.1103/PhysRevA.92.052704. Full text in Research Archive
  • Malyi, Oleksandr; Kulish, Vadym & Persson, Clas (2014). In search of new reconstructions of (001) α-quartz surface: a first principles study. RSC Advances. ISSN 2046-2069. 4(98), p. 55599–55603. doi: 10.1039/c4ra10726h.

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  • Zhang, Yanyan; Tang, Yuxin; Deng, Jiyang; Leow, Wan Ru; Xia, Huarong & Zhu, Zhiqiang [Show all 13 contributors for this article] (2019). Cover page: ACS Materials Letters, Volume 1, Issue 5, November 4, 2019.
  • Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Malyi, Oleksandr; Boström, Mathias & Kimball, Milton A. [Show all 9 contributors for this article] (2018). Control of the sign and magnitude of Casimir-Lifshitz torque by material manipulation and intervening liquid medium.
  • Malyi, Oleksandr (2018). Metal-ion batteries and 2d materials: Research background and future perspective.
  • Malyi, Oleksandr (2018). Chemical thermodynamics: Describing nature of chemical reactions within a thermodynamic limit.
  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Defect Compensation in SnO2: Role of Surface Oxygen Defects.
  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Defect Compensation in n-type SnO2 by Oxygen Adsorption.
  • Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2018). Tailoring electronic properties of low-dimensional P-based systems by utilizing phosphorene reactivity.
  • Thiyam, Priyadarshini; Parashar, Prachi; Shajesh, Kuloth Vayalombron; Malyi, Oleksandr; Boström, Mathias & Milton, Kimball A. [Show all 8 contributors for this article] (2017). Modeling of dielectric properties of 2D phosphorene using density functional theory (DFT) for study of long-range van der Waals interaction.
  • Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2017). Utilization of phosphorene reactivity to tailor electronic properties of low-dimensional P-based systems.
  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2017). Effect of CO2 Adsorption on the Work Functions of SrTiO3(001) Surfaces.
  • Malyi, Oleksandr; Chen, Rongzhen & Persson, Clas (2017). Tailoring electronic and optical properties of semiconductors by amorphization.
  • Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2017). Non-ionizing CO2 sensing with perovskite surfaces.
  • Malyi, Oleksandr; Boström, Mathias; Kulish, Vadym; Thiyam, Priyadarshini; Parsons, Drew F. & Persson, Clas (2016). Dielectric properties of amorphous SiO2 and their link with those of other SiO2 polymorphs.
  • Thiyam, Priyadarshini; de Almeida Lima, Eduardo ; Malyi, Oleksandr; Parsons, Drew F.; Buhmann, Stefan Yoshi & Persson, Clas [Show all 7 contributors for this article] (2016). Effect of Lifshitz and van der Waals forces on bubbles and ice melting.
  • Legrain, Fleur; Malyi, Oleksandr & Sergei, Manzhos (2015). Ab initio study of Li, Na, and Mg storage in different phases of TiO2.
  • Thiyam, Priyadarshini; Malyi, Oleksandr; Persson, Clas; Buhmann, Stefan Yoshi; Parsons, Drew F. & Boström, Mathias (2015). Effective Lennard-Jones parameters for CO2-CO2 dispersion interactions in water and near amorphous SiO2-water interfaces.
  • Malyi, Oleksandr & Persson, Clas (2015). CO2 at alpha-quartz(001) surface: a first-principles study.
  • Malyi, Oleksandr & Persson, Clas (2015). Analysis of CO2 adsorption at α-SiO2(001) surface.
  • Malyi, Oleksandr & Persson, Clas (2014). First principles calculations of the molecular adsorption on reconstructed and unreconstructed α-SiO2(001) surfaces.

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Published Oct. 8, 2014 3:27 PM - Last modified June 23, 2018 12:26 AM

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