oleksanm

• 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. Full text in Research Archive
• 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. Full text in Research Archive
• Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2019). Noble gas as a functional dopant in ZnO. npj Computational Materials. 5. doi: 10.1038/s41524-019-0174-3. Full text in Research Archive Show summary

  Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the insertion of noble gas (i.e. He, Ne, or Ar) in ZnO results in local destabilization of electron density of the material driven by minimization of an unfavorable overlap of atomic orbitals of the noble gas and its surrounding atoms. Specifically, the noble gas defect (interstitial or substitutional) in ZnO pushes the electron density of its surrounding atoms away from the defect. Simultaneously, the host material confines the electron density of the noble gas. As a consequence, the interaction of He, Ne, or Ar with O vacancies of ZnO in different charge states q (ZnO:VOq) affects the vacancy stability and their electronic structures. Remarkably, we find that the noble gas is a functional dopant that can delocalize the deep in-gap VOq states and lift electrons associated with the vacancy to the conduction band.

• 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. 3, p. 1014–1022. doi: 10.1021/acsearthspacechem.9b00019. Full text in Research Archive
• 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. 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. 2(9), p. 5614–5624. doi: 10.1021/acsanm.9b01164. Full text in Research Archive
• 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 Show summary

  First-principles calculations have become a powerful tool to exclude the Edisonian approach in search of novel two-dimensional (2D) materials. However, no universal first-principles criteria to examine the realizability of hypothetical 2D materials have been established in the literature yet. Because of this, and as the calculations are always performed in an artificial simulation environment, one can unintentionally study compounds that do not exist in experiments. Although investigations of physics and chemistry of unrealizable materials can provide some fundamental knowledge, the discussion of their applications can mislead experimentalists for years and increase the gap between experimental and theoretical research. By analyzing energy convex hull, phonon spectra, and structure evolution during ab initio molecular dynamics simulations for a range of synthesized and recently proposed 2D materials, we construct energy, phonon, and dynamic stability filters that need to be satisfied before proposing novel 2D compounds. We demonstrate the power of the suggested filters for several selected 2D systems, revealing that some of them cannot be ever realized experimentally.

• 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. 1(5), p. 519–525. doi: 10.1021/acsmaterialslett.9b00320. Full text in Research Archive
• 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. Full text in Research Archive
• 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 Show summary

  Last year, we reported a perturbative theory of the Casimir-Lifshitz torque between planar biaxially anisotropic materials in the retarded limit [Thiyam et al., Phys. Rev. Lett. 120, 131601 (2018)], which is applied here to study the change in sign and magnitude of the torque with separation distance in biaxial black phosphorus having excess charge carriers. The study is carried out both in vacuum and in a background fluid medium. The presence of extra charge carriers and that of an intervening fluid medium are both found to promote enhancement of the magnitude of the torque between identical slabs. The degree of enhancement of the magnitude of torque increases not only with an increased carrier concentration but also with separation distance. In the nonidentical case when different planes of anisotropic black phosphorus face each other, owing to the nonmonotonic characteristic of the sign-reversal effect of the torque, the enhancement by carrier addition and intervening medium also becomes nonmonotonic with distance. In the presence of a background medium, the nonmonotonic degree of enhancement of the torque with distance is observed even between identical slabs.

• 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 Show summary

  The Casimir-Lifshitz torque between two biaxially polarizable anisotropic planar slabs is shown to exhibit a nontrivial sign reversal in its rotational sense. The critical distance $a_c$ between the slabs that marks this reversal is characterized by the frequency $\omega_c\sim c/2a_c$ at which the in-planar polarizabilities along the two principal axes are equal. The two materials seek to align their principal axes of polarizabilities in one direction below $a_c$, while above $a_c$ their axes try to align rotated perpendicular relative to their previous minimum energy orientation. The sign reversal disappears in the nonretarded limit. Our perturbative result, derived for the case when the differences in the relative polarizabilities are small, matches excellently with the exact theory for uniaxial materials. We illustrate our results for black phosphorus and phosphorene.

• 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. 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 Show summary

  We analyze the Lifshitz pressure between silica and tin separated by a liquid mixture of bromobenzene and chlorobenzene. We show that the phase transition from semimetallic α−Sn to metallic β−Sn can switch Lifshitz forces from repulsive to attractive. This effect is caused by the difference in dielectric functions of α−Sn and β−Sn, giving both attractive and repulsive contributions to the total Lifshitz pressure in different frequency regions controlled by the composition of the intervening liquid mixture. In this way, one may be able to produce phase-transition-controlled quantum levitation in a liquid medium.

• 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 Show summary

  Controlling the thickness dependence of electronic properties for two-dimensional (2d) materials is among the primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si interaction with multilayer phosphorene (2d-P) can result in the formation of highly stable 2d-SiP and 2d-SiP2 compounds with a weak interlayer interaction. Our analysis demonstrates that these systems are semiconductors with band gap energies that can be governed by varying the thicknesses and stacking arrangements. Specifically, the siliconization of phosphorene allows designing 2d-SiPx materials with a significantly weaker thickness dependence of electronic properties than that in 2d-P and to develop ways for their tailoring. We also reveal the spatial dependence of electronic properties for 2d-SiPx highlighting the difference in the effective band gaps for different layers. Particularly, our results show that the central layers in the multilayer 2d systems determine their overall electronic properties, while the role of the outermost layers is noticeably smaller.

• 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 Show summary

  By using first-principles approach, the interaction of CO2 with (001) surfaces of six cubic ABO3 perovskites (A = Ba, Sr and B = Ti, Zr, Hf) is studied in detail. We show that CO2 adsorption results in the formation of highly stable CO3-like complexes with similar geometries for all investigated compounds. This reaction leads to the suppression of the surfaces states, opening the band gaps of the slab systems up to the corresponding bulk energy limits. For most AO-terminated ABO3(001) perovskite surfaces, a CO2 coverage of 0.25 was found to be sufficient to fully suppress the surface states, whereas the same effect can only be achieved at 0.50 CO2 coverage for the BO2-terminated surfaces. The largest band gap modulation among the AO-terminated surfaces was found for SrHfO3(001) and BaHfO3(001), whereas the most profound effect among the BO2-terminated surfaces was identified for SrTiO3(001) and BaTiO3(001). Based on these results and considering practical difficulties associated with measuring conductivity of highly resistive materials, TiO2-terminated SrTiO3(001) and BaTiO3(001) were identified as the most prospective candidates for chemiresistive CO2 sensing applications.

• 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. Full text in Research Archive
• 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. 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. Full text in Research Archive
• 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 Show summary

  At air-water interfaces, the Lifshitz interaction by itself does not promote ice growth. On the contrary, we find that the Lifshitz force promotes the growth of an ice film, up to 1–8 nm thickness, near silica-water interfaces at the triple point of water. This is achieved in a system where the combined effect of the retardation and the zero frequency mode influences the short-range interactions at low temperatures, contrary to common understanding. Cancellation between the positive and negative contributions in the Lifshitz spectral function is reversed in silica with high porosity. Our results provide a model for how water freezes on glass and other surfaces.

• 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. Full text in Research Archive
• 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. Full text in Research Archive
• 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. 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, p. 43002–43002. doi: 10.1209/0295-5075/113/43002. Full text in Research Archive
• 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 Show summary

  Premelting of ice within pores in earth materials is shown to depend on the presence of vapor layers. For thick vapor layers between ice and pore surfaces, a nanosized water sheet can be formed due to repulsive Lifshitz forces. In the absence of vapor layers, ice is inhibited from melting near pore surfaces. In between these limits, we find an enhancement of the water film thickness in silica and alumina pores. In the presence of metallic surface patches in the pore, the Lifshitz forces can dramatically widen the water film thickness, with potential complete melting of the ice surface.

• 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. Full text in Research Archive
• 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. Full text in Research Archive
• 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. Full text in Research Archive
• 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 Show summary

  In order to understand why carbon dioxide ( CO 2 ) and methane ( CH 4 ) molecules interact differently with surfaces, we investigate the Casimir-Polder energy of a linearly polarizable CO 2 molecule and an isotropically polarizable CH 4 molecule in front of an atomically thin gold film and an amorphous silica slab. We quantitatively analyze how the anisotropy in the polarizability of the molecule influences the van der Waals contribution to the binding energy of the molecule.

• 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. Full text in Research Archive
• 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. Full text in Research Archive
• 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. Full text in Research Archive
• 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. Full text in Research Archive
• 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. 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. 4(98), p. 55599–55603. doi: 10.1039/c4ra10726h. Full text in Research Archive

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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. Full text in Research Archive
• Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2018). Tailoring electronic properties of low-dimensional P-based systems by utilizing phosphorene reactivity. Full text in Research Archive
• Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Defect Compensation in n-type SnO2 by Oxygen Adsorption. Full text in Research Archive
• Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2018). Defect Compensation in SnO2: Role of Surface Oxygen Defects. Full text in Research Archive
• Malyi, Oleksandr (2018). Metal-ion batteries and 2d materials: Research background and future perspective. Full text in Research Archive
• Malyi, Oleksandr (2018). Chemical thermodynamics: Describing nature of chemical reactions within a thermodynamic limit. Full text in Research Archive
• 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. 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] (2017). Modeling of dielectric properties of 2D phosphorene using density functional theory (DFT) for study of long-range van der Waals interaction. Full text in Research Archive
• Malyi, Oleksandr; Chen, Rongzhen & Persson, Clas (2017). Tailoring electronic and optical properties of semiconductors by amorphization. Full text in Research Archive
• Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2017). Non-ionizing CO2 sensing with perovskite surfaces. Full text in Research Archive
• Malyi, Oleksandr; Sopiha, Kostiantyn & Persson, Clas (2017). Utilization of phosphorene reactivity to tailor electronic properties of low-dimensional P-based systems. Full text in Research Archive
• Sopiha, Kostiantyn; Malyi, Oleksandr; Persson, Clas & Wu, Ping (2017). Effect of CO2 Adsorption on the Work Functions of SrTiO3(001) Surfaces. Full text in Research Archive
• Thiyam, Priyadarshini; Lima, Eduardo de Almeida; 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. Full text in Research Archive
• 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. Full text in Research Archive
• Malyi, Oleksandr & Persson, Clas (2015). Analysis of CO2 adsorption at α-SiO2(001) surface. Full text in Research Archive
• Legrain, Fleur; Malyi, Oleksandr & Sergei, Manzhos (2015). Ab initio study of Li, Na, and Mg storage in different phases of TiO2. Full text in Research Archive
• Malyi, Oleksandr & Persson, Clas (2015). CO2 at alpha-quartz(001) surface: a first-principles study. Full text in Research Archive
• 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. Full text in Research Archive
• Malyi, Oleksandr & Persson, Clas (2014). First principles calculations of the molecular adsorption on reconstructed and unreconstructed α-SiO2(001) surfaces. Full text in Research Archive

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