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“Inner and outer ring states of MoS2 quantum rings : energy spectrum, charge and spin currents”. Chen Q, Li LL, Peeters FM, Journal of applied physics 125, 244303 (2019). http://doi.org/10.1063/1.5094200
Abstract: We investigate the energy levels and persistent currents of MoS2 quantum rings having different shapes and edge types in the presence of a perpendicular magnetic field by means of the tight-binding approach. We find states localized at the inner and outer boundaries of the ring. These energy levels exhibit different magnetic field dependences for the inner and outer ring states due to their different localization properties. They both exhibit the usual Aharanov-Bohm oscillations but with different oscillation periods. In the presence of spin-orbit coupling, we show distinct spin and charge persistent currents for inner and outer ring states. We find well-defined spin currents with negligibly small charge currents. This is because the local currents of spin-up and -down states flow in opposite directions.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 11
DOI: 10.1063/1.5094200
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“Heavily phosphorus doped germanium : strong interaction of phosphorus with vacancies and impact of tin alloying on doping activation”. Vohra A, Khanam A, Slotte J, Makkonen I, Pourtois G, Porret C, Loo R, Vandervorst W, Journal of applied physics 125, 225703 (2019). http://doi.org/10.1063/1.5107503
Abstract: We examined the vacancy trapping proficiency of Sn and P atoms in germanium using positron annihilation spectroscopy measurements, sensitive to the open-volume defects. Epitaxial Ge1 xSnx films were grown by chemical vapor deposition with different P concentrations in the 3: 0 1019-1: 5 1020 cm 3 range. We corroborate our findings with first principles simulations. Codoping of Ge with a Sn concentration of up to 9% is not an efficient method to suppress the free vacancy concentration and the formation of larger phosphorus-vacancy complexes. Experimental results confirm an increase in the number of P atoms around the monovacancy with P-doping, leading to dopant deactivation in epitaxial germanium-tin layers with similar Sn content. Vice versa, no impact on the improvement of maximum achieved P activation in Ge with increasing Sn-doping has been observed. Theoretical calculations also confirm that Pn-V (vacancy) complexes are energetically more stable than the corresponding SnmPn-V and Snm-V defect structures with the same number of alien atoms (Sn or P) around the monovacancy. he strong attraction of vacancies to the phosphorus atoms remains the dominant dopant deactivation mechanism in Ge as well as in Ge1 xSnx. Published under license by AIP Publishing.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.068
Times cited: 1
DOI: 10.1063/1.5107503
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“Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption”. Bafekry A, Shayesteh SF, Ghergherehchi M, Peeters FM, Journal of applied physics 126, 144304 (2019). http://doi.org/10.1063/1.5097264
Abstract: Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching -8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in -8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0-1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character. Published under license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 56
DOI: 10.1063/1.5097264
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“Two-dimensional carbon nitride (2DCN) nanosheets : tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering”. Bafekry A, Shayesteh SF, Peeters FM, Journal of applied physics 126, 215104 (2019). http://doi.org/10.1063/1.5120525
Abstract: By employing first-principles calculations within the framework of density functional theory, we investigated the structural, electronic, and magnetic properties of graphene and various two-dimensional carbon-nitride (2DNC) nanosheets. The different 2DCN gives rise to diverse electronic properties such as metals (C3N2), semimetals (C4N and C9N4), half-metals (C4N3), ferromagnetic-metals (C9N7), semiconductors (C2N, C3N, C3N4, C6N6, and C6N8), spin-glass semiconductors (C10N9 and C14N12), and insulators (C2N2). Furthermore, the effects of adsorption and substitution of hydrogen atoms as well as N-vacancy defects on the electronic and magnetic properties are systematically studied. The introduction of point defects, including N vacancies, interstitial H impurity into graphene and different 2DCN crystals, results in very different band structures. Defect engineering leads to the discovery of potentially exotic properties that make 2DCN interesting for future investigations and emerging technological applications with precisely tailored properties. These properties can be useful for applications in various fields such as catalysis, energy storage, nanoelectronic devices, spintronics, optoelectronics, and nanosensors. Published under license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 70
DOI: 10.1063/1.5120525
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“The essential role of the plasma sheath in plasma–liquid interaction and its applications—A perspective”. Vanraes P, Bogaerts A, Journal Of Applied Physics 129, 220901 (2021). http://doi.org/10.1063/5.0044905
Abstract: Based on the current knowledge, a plasma–liquid interface looks and behaves very differently from its counterpart at a solid surface. Local processes characteristic to most liquids include a stronger evaporation, surface deformations, droplet ejection, possibly distinct mechanisms behind secondary electron emission, the formation of an electric double layer, and an ion drift-mediated liquid resistivity. All of them can strongly influence the interfacial charge distribution. Accordingly, the plasma sheath at a liquid surface is most likely unique in its own way, both with respect to its structure and behavior. However, insights into these properties are still rather scarce or uncertain, and more studies are required to further disclose them. In this Perspective, we argue why more research on the plasma sheath is not only recommended but also crucial to an accurate understanding of the plasma–liquid interaction. First, we analyze how the sheath regulates various elementary processes at the plasma–liquid interface, in terms of the electrical coupling, the bidirectional mass transport, and the chemistry between plasma and liquid phase. Next, these three regulatory functions of the sheath are illustrated for concrete applications. Regarding the electrical coupling, a great deal of attention is paid to the penetration of fields into biological systems due to their relevance for plasma medicine, plasma agriculture, and food processing. Furthermore, we illuminate the role of the sheath in nuclear fusion, nanomaterial synthesis, and chemical applications. As such, we hope to motivate the plasma community for more fundamental research on plasma sheaths at liquid surfaces.
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 2.068
DOI: 10.1063/5.0044905
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“Plasma–liquid interactions”. Bruggeman PJ, Bogaerts A, Pouvesle JM, Robert E, Szili EJ, Journal Of Applied Physics 130, 200401 (2021). http://doi.org/10.1063/5.0078076
Keywords: A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ;
Impact Factor: 2.068
DOI: 10.1063/5.0078076
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“2D quantum materials : magnetism and superconductivity”. Milošević, MV, Mandrus D, Journal Of Applied Physics 130, 180401 (2021). http://doi.org/10.1063/5.0075774
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
DOI: 10.1063/5.0075774
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“Effect of electric field and vertical strain on the electro-optical properties of the MoSi2N4 bilayer : a first-principles calculation”. Bafekry A, Stampfl C, Naseri M, Fadlallah MM, Faraji M, Ghergherehchi M, Gogova D, Feghhi SAH, Journal Of Applied Physics 129, 155103 (2021). http://doi.org/10.1063/5.0044976
Abstract: Recently, a two-dimensional (2D) MoSi 2N 4 (MSN) structure has been successfully synthesized [Hong et al., Science 369(6504), 670-674 (2020)]. Motivated by this result, we investigate the structural, electronic, and optical properties of MSN monolayer (MSN-1L) and bilayer (MSN-2L) under the applied electric field (E-field) and strain using density functional theory calculations. We find that the MSN-2L is a semiconductor with an indirect bandgap of 1.60 (1.80)eV using Perdew-Burke-Ernzerhof (HSE06). The bandgap of MSN-2L decreases as the E-field increases from 0.1 to 0.6V/angstrom and for larger E-field up to 1.0V/angstrom the bilayer becomes metallic. As the vertical strain increases, the bandgap decreases; more interestingly, a semiconductor to a metal phase transition is observed at a strain of 12 %. Furthermore, the optical response of the MSN-2L is in the ultraviolet (UV) region of the electromagnetic spectrum. The absorption edge exhibits a blue shift by applying an E-field or a vertical compressive strain. The obtained interesting properties suggest MSN-2L as a promising material in electro-mechanical and UV opto-mechanical devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
DOI: 10.1063/5.0044976
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“Torque field and skyrmion motion by spin transfer torque in a quasi-2D interface in presence of strong spin-orbit interaction”. Osca J, Sorée B, Journal Of Applied Physics 130, 133903 (2021). http://doi.org/10.1063/5.0063887
Abstract: We investigate the torque field and skyrmion motion at an interface between a ferromagnet hosting a skyrmion and a material with a strong spin-orbit interaction. We analyze both semiconductor materials and topological insulators using a Hamiltonian model that includes a linear term. The spin torque-inducing current is considered to flow in the single band limit; therefore, a quantum model of current is used. Skyrmion motion due to spin transfer torque proves to be more difficult in the presence of a spin-orbit interaction in the case where only interface in-plane currents are present. However, edge effects in narrow nanowires can be used to drive the skyrmion motion and to exert a limited control on its motion direction. We also show the differences and similarities between torque fields due to electric current in the many and single band limits. Published under an exclusive license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
DOI: 10.1063/5.0063887
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“Influence of randomly distributed vacancy defects on thermal transport in two-dimensional group-III nitrides”. Karaaslan Y, Haskins JB, Yapicioglu H, Sevik C, Journal Of Applied Physics 129, 224304 (2021). http://doi.org/10.1063/5.0051975
Abstract: Efficient thermal transport control is a fundamental issue for electronic device applications such as information, communication, and energy storage technologies in modern electronics in order to achieve desired thermal conditions. Structural defects in materials provide a mechanism to adjust the thermal transport properties of these materials on demand. In this context, the effect of structural defects on lattice thermal conductivities of two-dimensional hexagonal binary group-III nitride (XN, X = B, Al, and Ga) semiconductors is systematically investigated by means of classical molecular dynamics simulations performed with recently developed transferable inter-atomic potentials accurately describing defect energies. Here, two different Green-Kubo based approaches and another approach based on non-equilibrium molecular dynamics are compared in order to get an overall understanding. Our investigation clearly shows that defect concentrations of 3% decrease the thermal conductivity of systems containing these nitrites up to 95%. Results hint that structural defects can be used as effective adjustment parameters in controlling thermal transport properties in device applications associated with these materials. Published under an exclusive license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
DOI: 10.1063/5.0051975
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“Interatomic potential for predicting the thermal conductivity of zirconium trisulfide monolayers with molecular dynamics”. Saiz F, Karaaslan Y, Rurali R, Sevik C, Journal Of Applied Physics 129, 155105 (2021). http://doi.org/10.1063/5.0046823
Abstract: We present here a new interatomic potential parameter set to predict the thermal conductivity of zirconium trisulfide monolayers. The generated Tersoff-type force field is parameterized using data collected with first-principles calculations. We use non-equilibrium molecular dynamics simulations to predict the thermal conductivity. The generated parameters result in very good agreement in structural, mechanical, and dynamical parameters. The room temperature lattice thermal conductivity ( kappa) of the considered crystal is predicted to be kappa x x = 25.69Wm – 1K – 1 and kappa y y = 42.38Wm – 1K – 1, which both agree well with their corresponding first-principles values with a discrepancy of less than 5%. Moreover, the calculated kappa variation with temperature (200 and 400 K) are comparable within the framework of the accuracy of both first-principles and molecular dynamics simulations.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
DOI: 10.1063/5.0046823
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“Misfit dislocation structure and thermal boundary conductance of GaN/AlN interfaces”. Sun J, Li Y, Karaaslan Y, Sevik C, Chen Y, Journal Of Applied Physics 130, 035301 (2021). http://doi.org/10.1063/5.0049662
Abstract: The structure and thermal boundary conductance of the wurtzite GaN/AlN (0001) interface are investigated using molecular dynamics simulation. Simulation results with three different empirical interatomic potentials have produced similar misfit dislocation networks and dislocation core structures. Specifically, the misfit dislocation network at the GaN/AlN interface is found to consist of pure edge dislocations with a Burgers vector of 1/3(1 (2) over bar 10) and the misfit dislocation core has an eight-atom ring structure. Although different interatomic potentials lead to different dislocation properties and thermal conductance values, all have demonstrated a significant effect of misfit dislocations on the thermal boundary conductance of the GaN/AlN (0001) interface. Published under an exclusive license by AIP Publishing.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
DOI: 10.1063/5.0049662
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“Wafer-level electrical evaluation of vertical carbon nanotube bundles as a function of growth temperature”. Vereecke B, van der Veen MH, Sugiura M, Kashiwagi Y, Ke X, Cott DJ, Hantschel T, Huyghebaert C, Tökei Z, Japanese journal of applied physics 52, 04cn02 (2013). http://doi.org/10.7567/JJAP.52.04CN02
Abstract: We have evaluated the resistance of carbon nanotubes (CNTs) grown at a CMOS-compatible temperature using a realistic integration scheme. The structural analysis of the CNTs by transmission electron microscopy (TEM) showed that the degree of graphitization decreased significantly when the growth temperature was decreased from 540 to 400 °C. The CNTs were integrated to form 150-nm-diameter vertical interconnects between a TiN layer and Cu metal trenches on 200 mm full wafers. Wafers with CNTs grown at low temperature were found to have a lower single-contact resistance than those produced at high temperatures. Thickness measurements showed that the low contact resistance is a result of small contact height. This height dependence is masking the impact of CNT graphitization quality on resistance. When benchmarking our results with data from the literature, a relationship between resistivity and growth temperature cannot be found for CNT-based vertical interconnects.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 1.384
Times cited: 5
DOI: 10.7567/JJAP.52.04CN02
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“Hybrid modeling of a capacitively coupled radio frequency glow discharge in argon: combined Monte Carlo and fluid model”. Bogaerts A, Gijbels R, Goedheer W, Japanese journal of applied physics 38, 4404 (1999). http://doi.org/10.1143/JJAP.38.4404
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.384
Times cited: 45
DOI: 10.1143/JJAP.38.4404
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“Progress and prospects in nanoscale dry processes: How can we control atomic layer reactions?”.Ishikawa K, Karahashi K, Ichiki T, Chang JP, George SM, Kessels WMM, Lee HJ, Tinck S, Um JH, Kinoshita K, Japanese journal of applied physics 56, 06HA02 (2017). http://doi.org/10.7567/JJAP.56.06HA02
Abstract: In this review, we discuss the progress of emerging dry processes for nanoscale fabrication. Experts in the fields of plasma processing have contributed to addressing the increasingly challenging demands in achieving atomic-level control of material selectivity and physicochemical reactions involving ion bombardment. The discussion encompasses major challenges shared across the plasma science and technology community. Focus is placed on advances in the development of fabrication technologies for emerging materials, especially metallic and intermetallic compounds and multiferroic, and two-dimensional (2D) materials, as well as state-of-the-art techniques used in nanoscale semiconductor manufacturing with a brief summary of future challenges.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.384
Times cited: 18
DOI: 10.7567/JJAP.56.06HA02
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“The role of fast argon ions and atoms in the ionization of argon in a direct current glow discharge: a mathematical simulation”. Bogaerts A, Gijbels R, Journal of applied physics 78, 6427 (1995). http://doi.org/10.1063/1.360526
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.183
Times cited: 60
DOI: 10.1063/1.360526
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“Role of sputtered Cu atoms and ions in a direct current glow discharge: combined fluid and Monte Carlo model”. Bogaerts A, Gijbels R, Journal of applied physics 79, 1279 (1996). http://doi.org/10.1063/1.361023
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.183
Times cited: 81
DOI: 10.1063/1.361023
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“Structural defects and epitaxial rotation of C60 and C70 (111) films on GeS(001)”. Bernaerts D, Van Tendeloo G, Amelinckx S, Hevesi K, Gensterblum G, Yu LM, Pireaux JJ, Grey F, Bohr J, Journal of applied physics 80, 3310 (1996). http://doi.org/10.1063/1.363241
Abstract: A transmission electron microscopy study of epitaxial C-60 and C-70 films grown on a GeS (001) surface is presented. The relationship between the orientation of the substrate and the films and structural defects in the films, such as grain boundaries, unknown in bulk C-60 and C-70 crystals, are studied. Small misalignments of the overlayers with respect to the orientation of the substrate, so-called epitaxial rotations, exist mainly in C-70 films, but also sporadically in the C-60 overlayers. A simple symmetry model, previously used to predict the rotation of hexagonal overlayers on hexagonal substrates, is numerically tested and applied to the present situation. Some qualitative conclusions concerning the substrate-film interaction are deduced. (C) 1996 American Institute of Physics.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.183
Times cited: 6
DOI: 10.1063/1.363241
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