Nontoxic pyrite iron sulfide nanocrystals as second electron acceptor in PTB7:PC₇₁BM-based organic photovoltaic cells

• Olivia Amargós-Reyes,
• José-Luis Maldonado,
• Omar Martínez-Alvarez,
• María-Elena Nicho,
• José Santos-Cruz,
• Juan Nicasio-Collazo,
• Irving Caballero-Quintana and
• Concepción Arenas-Arrocena

Beilstein J. Nanotechnol. 2019, 10, 2238–2250, doi:10.3762/bjnano.10.216

• simulation are derived from the experimental data (Figure 8c). More precisely, Rs is related to the overall resistance of the device influencing the Jsc value. Rrec is associated with the charge carrier recombination processes in the device. In general, higher Rrec values are better for the devices [60]. C

Liquid crystal tunable claddings for polymer integrated optical waveguides

• José M. Otón,
• Manuel Caño-García,
• Fernando Gordo,
• Eva Otón,
• Morten A. Geday and
• Xabier Quintana

Beilstein J. Nanotechnol. 2019, 10, 2163–2170, doi:10.3762/bjnano.10.209

• simulation example of a directional coupler with an LC tunable cladding is shown in Figure 2. The dimensions and refractive indices, shown in the inset, have been chosen as typical values for organic PWGs and LCs. The curves show the effect of varying the LC effective refractive index from 1.50 to 1.58 in a

• of which can be modified by external control, or an optical switch, such as those shown by the arrows, in which all the power is transferred to either output. A practical realization of the above scheme is shown in Figure 3. The dimensions and refractive indices are similar to those in the simulation

Nitrogen-vacancy centers in diamond for nanoscale magnetic resonance imaging applications

• Alberto Boretti,
• Lorenzo Rosa,
• Jonathan Blackledge and
• Stefania Castelletto

Beilstein J. Nanotechnol. 2019, 10, 2128–2151, doi:10.3762/bjnano.10.207

Improvement of the thermoelectric properties of a MoO₃ monolayer through oxygen vacancies

• Wenwen Zheng,
• Wei Cao,
• Ziyu Wang,
• Huixiong Deng,
• Jing Shi and
• Rui Xiong

Beilstein J. Nanotechnol. 2019, 10, 2031–2038, doi:10.3762/bjnano.10.199

• -principles calculations. The calculations of the electrical properties of the MoO3 monolayer are performed using density functional theory (DFT) as implemented in the Vienna ab initio simulation package (VASP) code [18][19]. We utilize the generalized gradient approximation (GGA) of the Perdew–Burke

First principles modeling of pure black phosphorus devices under pressure

• Ximing Rong,
• Zhizhou Yu,
• Zewen Wu,
• Junjun Li,
• Bin Wang and
• Yin Wang

Beilstein J. Nanotechnol. 2019, 10, 1943–1951, doi:10.3762/bjnano.10.190

• investigate the quantum transport of pure BP devices within the framework of combination of non-equilibrium Green’s function (NEGF) and density functional theory (DFT) [33][34]. The manuscript is organized as follows: In section “Simulation Details”, we show the pure zigzag and armchair BP nanodevices and

• obtained from the classical WKB approximation is provided. Finally, a conclusion of this manuscript is given. Simulation Details Figure 1a shows a schematic drawing of the proposed BP nanodevices, and Figure 1b and Figure 1c show the atomic structures of the two different pure BP nanodevices, in which

Long-term entrapment and temperature-controlled-release of SF₆ gas in metal–organic frameworks (MOFs)

• Hana Bunzen,
• Andreas Kalytta-Mewes,
• Leo van Wüllen and
• Dirk Volkmer

Beilstein J. Nanotechnol. 2019, 10, 1851–1859, doi:10.3762/bjnano.10.180

• simulations Theoretical calculations were performed in order to determine the activation energy parameters from atomistic simulation data. Briefly, the approach previously described for scanning the minimum energy path of xenon atoms crossing the small pore in MFU-4 [13] was adapted and further refined in

• parameters were held constant. All other atom positions were allowed to relax freely during the simulation. An example input file is provided as part of the Supporting Information File 1. The change of the total energy of all 200 configurations sampled during the linear transition of SF6 through the unit

• the fact that all calculated values formally correspond to a temperature of zero Kelvin. In the future, metadynamic MD simulation studies might be performed, which should take into account both the effects of different gas loading conditions as well as temperature-dependent lattice vibrations and

Giant magnetoresistance ratio in a current-perpendicular-to-plane spin valve based on an inverse Heusler alloy Ti₂NiAl

• Yu Feng,
• Zhou Cui,
• Bo Wu,
• Jianwei Li,
• Hongkuan Yuan and
• Hong Chen

Beilstein J. Nanotechnol. 2019, 10, 1658–1665, doi:10.3762/bjnano.10.161

• -polarized Ti2NiAl bulk and high spin polarization at the interface of the device. Therefore, Ti2NiAl/Ag/Ti2NiAl CPP-SV has great application potential in spintronic devices. Simulation Details The Ti2NiAl/Ag/Ti2NiAl device with four different atomic terminated interfaces was geometrically optimized by

• utilizing a density functional theory (DFT)-based Vienna ab-initio simulation package (VASP) [31][32]. Ti (3d24s2), Ni (3d84s2), Al (3s23p1) and Ag (4d105s1) were chosen to be the valence electron configurations. The exchange-correlation interaction is described by the Perdew–Burke–Ernzerhof (PBE

Graphynes: an alternative lightweight solution for shock protection

• Kang Xia,
• Haifei Zhan,
• Aimin Ji,
• Jianli Shao,
• Yuantong Gu and
• Zhiyong Li

Beilstein J. Nanotechnol. 2019, 10, 1588–1595, doi:10.3762/bjnano.10.154

• result from the fixed boundary conditions [29]. The total energy loss of the projectile after perforation is taken as the penetration energy (Ep), which is about 1329 eV. According to a previous work, a graphene nanosheet (with a similar simulation setting) shows a penetration energy of around 2118 eV

• variation of its morphology. In this regard, we apply the same simulation settings to other types of GY (with an impact velocity of 2 km/s), namely β-, γ- and 6612-GY. We found that β- and 6612-GY show smaller penetration energy values than α-GY (ca. 1200 eV and ca. 1066 eV, respectively), and γ-GY exhibits

• to be transferred at a faster rate, thus, a better energy dissipation or delocalization is expected during impact. In this regard, we track the location of the highest stress during the simulation and estimate the elastic stress wave velocity (perpendicular to the fixed boundaries). As listed in

Growth of lithium hydride thin films from solutions: Towards solution atomic layer deposition of lithiated films

• Ivan Kundrata,
• Karol Fröhlich,
• Lubomír Vančo,
• Matej Mičušík and
• Julien Bachmann

Beilstein J. Nanotechnol. 2019, 10, 1443–1451, doi:10.3762/bjnano.10.142

• resonating in a fluid. The standard approximations for gases do not apply, and since both the surface and the fluid repeatedly changed, a more complex simulation would be necessary to obtain all the parameters necessary for converting frequency to mass [21][22]. Therefore the frequency change is shown

Direct observation of oxygen-vacancy formation and structural changes in Bi₂WO₆ nanoflakes induced by electron irradiation

• Hong-long Shi,
• Bin Zou,
• Zi-an Li,
• Min-ting Luo and
• Wen-zhong Wang

Beilstein J. Nanotechnol. 2019, 10, 1434–1442, doi:10.3762/bjnano.10.141

• the pattern indexing based on the symmetry of Figure 4c1. The electrostatic site potentials of Bi2WO6 calculated via the Fourier method. Supporting Information Supporting Information File 248: Thickness determination via HRTEM simulation. Acknowledgements We thank Guling Zhang for useful discussions

Nanoscale spatial mapping of mechanical properties through dynamic atomic force microscopy

• Zahra Abooalizadeh,
• Leszek Josef Sudak and
• Philip Egberts

Beilstein J. Nanotechnol. 2019, 10, 1332–1347, doi:10.3762/bjnano.10.132

• the step edge. Thus, the measured properties are a result of contaminant-free step edges. In another study [24], the width of the uncovered step edge of the HOPG surface was evaluated in both experiment and simulation. In this study, both results were compared with the topography at the step predicted

• by simple rigid-body geometry. Comparison between the simulation results and the rigid body model suggested that increased elastic deformation of the step as the tip scanned over the step edge resulted in the increased step width observed in the simulations compared to that predicted by the rigid

• body model. The study showed that the topography of the uncovered atomic steps can be correlated to tip size and that this correlation is affected by the deformation of the atomic steps. The origin of the difference between the simulation and experimental observations in this case was a result of the

Fabrication of phase masks from amorphous carbon thin films for electron-beam shaping

• Lukas Grünewald,
• Dagmar Gerthsen and
• Simon Hettler

Beilstein J. Nanotechnol. 2019, 10, 1290–1302, doi:10.3762/bjnano.10.128

• regime, the simulated images were calculated by Fourier transformation of an electron wave that acquires a phase shift according to an ideal sinusoidal or saw-tooth shaped phase mask. Critical simulation parameters were taken from the experiment. For example, the focal length for the C2 lens was

• calculated from the spacing of the diffracted beams and the amplitude and offset thickness were taken from the TEM images (Figure 5c,d), respectively. The sinusoidal-shaped pattern shows good agreement with the simulation (Figure 8b), whereas a larger deviation is observable for the saw-tooth pattern (Figure

• = −2, l = −1 and l = 2. These discrepancies can be attributed to the noticeable deviation from the ideal saw-tooth thickness pattern and the simple simulation model used (see also Supporting Information File 4, Figure S2). In Figure 8d the azimuthally averaged experimental intensities of the diffracted

On the relaxation time of interacting superparamagnetic nanoparticles and implications for magnetic fluid hyperthermia

• Andrei Kuncser,
• Nicusor Iacob and
• Victor E. Kuncser

Beilstein J. Nanotechnol. 2019, 10, 1280–1289, doi:10.3762/bjnano.10.127

• static and time-dependent micromagnetic simulations. Keywords: magnetic hyperthermia; magnetic nanoparticles; magnetic relaxation time; micromagnetic simulation; Introduction Magnetic relaxation phenomena in nanoparticulate systems are under intensive investigation today, especially due to their

• ][17]. The investigation of the relaxation mechanism can be therefore performed by the simulation of the experimentally obtained T(t) curves (adiabatic-like) through the theoretical T(t) dependence obtained by integration of Equation 6, under the condition that the material-dependent parameters for the

• bidimensional arrangement from those leading to the results reported in Figure 1, and therefore, rather a qualitative agreement should be expected between simulation and experiment. In this particular case, the volume fraction (as a measure of the particle density) will be computed as the volume occupied by

Alloyed Pt₃M (M = Co, Ni) nanoparticles supported on S- and N-doped carbon nanotubes for the oxygen reduction reaction

• Stéphane Louisia,
• Yohann R. J. Thomas,
• Pierre Lecante,
• Marie Heitzmann,
• M. Rosa Axet,
• Pierre-André Jacques and
• Philippe Serp

Beilstein J. Nanotechnol. 2019, 10, 1251–1269, doi:10.3762/bjnano.10.125

• coherence length is close to 2.3 nm, which gives a measurement of the average size of crystalline domains. To accurately evaluate the actual cell parameter, thus the average composition, a simulation was performed from a model derived from pure Pt (spherical NPs, 2 nm in diameter). To obtain a good

• larger after washing (2.6 nm) than before washing (2.3 nm). In that case, a correction factor of 1.5% should be applied to obtain a good agreement between the experimental results and a simulation performed from a model derived from pure Pt (spherical NP, 2 nm in diameter). From the TEM images, the mean

Imaging the surface potential at the steps on the rutile TiO₂(110) surface by Kelvin probe force microscopy

• Masato Miyazaki,
• Huan Fei Wen,
• Quanzhen Zhang,
• Yuuki Adachi,
• Jan Brndiar,
• Ivan Štich,
• Yan Jun Li and
• Yasuhiro Sugawara

Beilstein J. Nanotechnol. 2019, 10, 1228–1236, doi:10.3762/bjnano.10.122

• in CPD and propose a simple model for interpreting the local surface potential at the steps with the help of surface charge redistribution, in analogy to the Smoluchowski effect, and the local dipole moment of surface atoms supported by the DFT simulation. Experimental The experiments were carried

• , which is higher than that at the step. This is consistent with the higher drop in CPD voltage across the step. For simulation details see Supporting Information File 1. Conclusion We performed CPD measurements around the steps on a TiO2(110)-(1 × 1) surface after O2 exposure using KPFM to investigate

• model for interpreting the local surface potential at the steps that combines the upward dipole moment, in analogy to the Smoluchowski effect, and the local atomic dipole moment. Blue arrows indicate the direction of the local atomic dipole moment. DFT simulation of the local electrostatic potential for

Green fabrication of lanthanide-doped hydroxide-based phosphors: Y(OH)₃:Eu³⁺ nanoparticles for white light generation

• Tugrul Guner,
• Anilcan Kus,
• Mehmet Ozcan,
• Aziz Genc,
• Hasan Sahin and
• Mustafa M. Demir

Beilstein J. Nanotechnol. 2019, 10, 1200–1210, doi:10.3762/bjnano.10.119

• electronic properties of Y(OH)3 crystals, density functional theory-based calculations were also performed using the projector augmented wave (PAW) potentials as implemented in the Vienna ab initio simulation package (VASP) [44][45][46][47]. For the exchange-correlation part of the functional, the

Influence of dielectric layer thickness and roughness on topographic effects in magnetic force microscopy

• Alexander Krivcov,
• Jasmin Ehrler,
• Marc Fuhrmann,
• Tanja Junkers and
• Hildegard Möbius

Beilstein J. Nanotechnol. 2019, 10, 1056–1064, doi:10.3762/bjnano.10.106

• . The position of the tip dipole is assumed to be at the half radius of the tip [17]. Cross section simulation of MFM phase The first scan of MFM measurements provides a topographic image displaying a convolution of the tip and the nanoparticle [24]. The topographic cross section is simulated by using a

• dipole representing the nanoparticle can be calculated for each horizontal position of the tip as follows: where a is the distance between the dipoles, h is the height of the topography and z is the lift height. Figure 6 shows a simulation of both forces, capacitive (dotted purple line in Figure 6) and

• positive phase shift above the nanoparticle. However, weak attractions are expected in a ring around the nanoparticles because the magnetic signal is broader than the topographical signal (the half width of the magnetic signal is ca. 100 nm and that of the electric signal is ca. 60 nm in this simulation

Experimental study of an evanescent-field biosensor based on 1D photonic bandgap structures

• Jad Sabek,
• Francisco Javier Díaz-Fernández,
• Luis Torrijos-Morán,
• Zeneida Díaz-Betancor,
• Ángel Maquieira,
• María-José Bañuls,
• Elena Pinilla-Cienfuegos and
• Jaime García-Rupérez

Beilstein J. Nanotechnol. 2019, 10, 967–974, doi:10.3762/bjnano.10.97

• measurements and FDTD simulations, thus making this simulation method appropriate for characterizing evanescent field photonic sensors with a high accuracy. In order to fulfill the requirement of having a very thin biorecognition layer, we implemented a biofunctionalization protocol in which we combined a

• (FDTD) simulations have been carried out by using CST Microwave Studio simulation software. The biofunctionalization of the photonic sensors using the light-assisted immobilization process developed by our group [9][10][13], started with a cleaning of the SOI photonic chip using piranha solution (H2SO4

Electronic properties of several two dimensional halides from ab initio calculations

• Mohamed Barhoumi,
• Ali Abboud,
• Lamjed Debbichi,
• Moncef Said,
• Torbjörn Björkman,
• Dario Rocca and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2019, 10, 823–832, doi:10.3762/bjnano.10.82

• , In, La), the chlorides (XOCl and X′FCl with X = Ac, Al; X′ = Ba, Bi), and the iodides (XOI with X = Bi, La, Sc, Y). Computational Details Our present investigation of the electronic properties of the 2D halides employs density functional theory (DFT) as implemented in the Vienna ab initio simulation

Trapping polysulfide on two-dimensional molybdenum disulfide for Li–S batteries through phase selection with optimized binding

• Sha Dong,
• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2019, 10, 774–780, doi:10.3762/bjnano.10.77

• Li–S batteries. Simulation Details The same simulation method and models of [26] were used in the present work. All spin-polarized DFT calculations were performed with the Vienna ab initio simulation package (VASP) [42] plane-wave simulations. Electron–ion interaction and electron exchange

A carrier velocity model for electrical detection of gas molecules

• Ali Hosseingholi Pourasl,
• Sharifah Hafizah Syed Ariffin,
• Mohammad Taghi Ahmadi,
• Razali Ismail and
• Niayesh Gharaei

Beilstein J. Nanotechnol. 2019, 10, 644–653, doi:10.3762/bjnano.10.64

• experimental or theoretical simulation studies that investigated graphene, zigzag GNR or their composite material forms. Despite the remarkable advancement in recent years, this area is still in its initial development stage. Some critical issues, such as finding an ideal material and the enhancement of

• sensors are used to develop a new gas sensor model based on the carrier velocity and I–V characteristics. In addition, a first principle simulation study is employed for the band structure analysis, to calculate the charge transfer, and to evaluate the proposed models. For the sensor structure, an

• –V analysis of the AGNR-FET before and after CO and NO adsorption. It can be seen that the current has decreased after CO and NO adsorption because of the significant increase in the band gap. The I–V simulation results by ATK are compared with modelling results to demonstrate the functionality and

Review of time-resolved non-contact electrostatic force microscopy techniques with applications to ionic transport measurements

• Aaron Mascaro,
• Yoichi Miyahara,
• Tyler Enright,
• Omur E. Dagdeviren and
• Peter Grütter

Beilstein J. Nanotechnol. 2019, 10, 617–633, doi:10.3762/bjnano.10.62

Biomimetic synthesis of Ag-coated glasswing butterfly arrays as ultra-sensitive SERS substrates for efficient trace detection of pesticides

• Guochao Shi,
• Mingli Wang,
• Yanying Zhu,
• Yuhong Wang,
• Xiaoya Yan,
• Xin Sun,
• Haijun Xu and
• Wanli Ma

Beilstein J. Nanotechnol. 2019, 10, 578–588, doi:10.3762/bjnano.10.59

• violet (CV) with a limit of detection (LOD) of 10−11 M. The 3D finite-difference time-domain (3D-FDTD) simulation results suggest that the simulated electromagnetic field enhancement of Ag-G.b.-20 is close to the experimental value. Meanwhile, the Ag-G.b.-20 nanohybrids exhibited good stability and

• time-domain simulation To better evaluate the SERS enhancement performance of the Ag-G.b.-20 substrates, an enhancement factor (EF) has been estimated based on Equation 1 [1][20]: where the ISERS and Ibulk are the integrated intensities of a same Raman peak in the SERS spectrum and bulk Raman spectrum

• close as possible to the experimental results, the simulation model of the nanostructure was extracted from FE-SEM images (Figure 4a). Figure 4b is the corresponding simulation model and a square wave with a wavelength of 532 nm was simulated to illuminate the nanostructure along the z-direction. The

Choosing a substrate for the ion irradiation of two-dimensional materials

• Egor A. Kolesov

Beilstein J. Nanotechnol. 2019, 10, 531–539, doi:10.3762/bjnano.10.54

• substrate in the vicinity of the interface can possibly lead to introduction of additional defects in the monolayer. As reported in [1][2][3][5][6][7][8][16], all these effects are generally known in the experimental literature for a specific irradiation energy, substrate and ion type, while simulation

• potentially useful since dielectric substrates are highly essential for nanoelectronic applications. Results and Discussion For each simulation a set of output values was obtained describing damage to the target substrate implemented through different processes. Among them, substrate sputtering can be on one

• atoms can receive energy optimal for the implantation as well, leading to doping of the 2D material with the substrate atoms at much greater incident ion energies (for example, 5 keV Si into graphene on SiO2 [1]; similar is naturally expected for 2D TMDs). Table 1 presents simulation results for

Mechanical and thermodynamic properties of Aβ₄₂, Aβ₄₀, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

• Adolfo B. Poma,
• Horacio V. Guzman,
• Mai Suan Li and
• Panagiotis E. Theodorakis

Beilstein J. Nanotechnol. 2019, 10, 500–513, doi:10.3762/bjnano.10.51

• Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland Institute for Computational Science and Technology, Quang Trung Software City, Tan Chanh Hiep Ward, District 12, Ho Chi Minh City, Vietnam 10.3762/bjnano.10.51 Abstract We perform molecular dynamics simulation on several relevant biological

• experimental observations. Keywords: β-amyloid; atomic force microscopy, mechanical deformation; molecular simulation; proteins; α-synuclein; Introduction All-atom molecular dynamics (MD) simulations have been employed to study the physical and chemical behaviour of the fundamental biomolecules of life (e.g

• fibril bending modulus (Yb) that depends on both YT and S. Our CG strategy can be used to extract and compare elastic properties in a systematic way. This significant advantage of CG simulations has motivated the current study, which employs MD simulation of a structure-based CG model [35][36][37][38] to