Structural and electronic properties of SnO₂ doped with non-metal elements

• Jianyuan Yu,
• Yingeng Wang,
• Yan Huang,
• Xiuwen Wang,
• Jing Guo,
• Jingkai Yang and
• Hongli Zhao

Beilstein J. Nanotechnol. 2020, 11, 1321–1328, doi:10.3762/bjnano.11.116

• SnO2; electronic structure; optical properties; Introduction Thin film solar cells are devices that convert solar energy into electrical energy. Transparent conductive films (TCFs) are a thin film material with both conductive capabilities and high transmittance in the visible light range (300–800 nm

• dope SnO2. The calculations were carried out with the CASTEP software. In this paper, density functional theory (DFT) is used to analyze electronic structure and optical properties of SnO2 doped with non-metal elements. Crystal Structure Model and Calculation Method The SnO2 crystal has a tetragonal

• study the effect of non-metal element doping on the structure of SnO2, N, C, B, F, or S was used to replace one O atom in the supercell. The model diagram of doped SnO2 is shown in Figure 1. The crystal structure optimization and electronic structure of the doped SnO2 cell were obtained through the

Nonadiabatic superconductivity in a Li-intercalated hexagonal boron nitride bilayer

• Kamila A. Szewczyk,
• Izabela A. Domagalska,
• Artur P. Durajski and
• Radosław Szczęśniak

Beilstein J. Nanotechnol. 2020, 11, 1178–1189, doi:10.3762/bjnano.11.102

• were given. Acknowledgements The authors would like to thank Nao H. Shimada, Emi Minamitani, and Satoshi Watanabe (University of Tokyo) for providing data on the Eliashberg function for Li-hBN bilayer, presented in [41], and for providing information on the electronic structure of bulk Li-hBN.

Scanning tunneling microscopy and spectroscopy of rubrene on clean and graphene-covered metal surfaces

• Karl Rothe,
• Alexander Mehler,
• Nicolas Néel and
• Jörg Kröger

Beilstein J. Nanotechnol. 2020, 11, 1157–1167, doi:10.3762/bjnano.11.100

• in importance for its suitability in light-emitting diodes [16] and organic field-effect transistors [17]. As substrate surfaces, Pt(111) and Au(111) were chosen for their different electronic structure around the Fermi level. Pt(111) exhibits a high density of d states close to the Fermi energy (EF

• absence of individually resolved C42H28 phenyl groups on Pt(111) may be ascribed to the aforementioned elevated hybridization of the molecular and the substrate electronic structure, possibly mediated by the high density of Pt d bands at EF [18][19]. In such cases, submolecular motifs are often suppressed

Monolayers of MoS₂ on Ag(111) as decoupling layers for organic molecules: resolution of electronic and vibronic states of TCNQ

• Asieh Yousofnejad,
• Gaël Reecht,
• Nils Krane,
• Christian Lotze and
• Katharina J. Franke

Beilstein J. Nanotechnol. 2020, 11, 1062–1071, doi:10.3762/bjnano.11.91

• Asieh Yousofnejad Gael Reecht Nils Krane Christian Lotze Katharina J. Franke Fachbereich Physik, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany 10.3762/bjnano.11.91 Abstract The electronic structure of molecules on metal surfaces is largely determined by hybridization and

• growth of MoS2 as described above. We observe islands with tens to hundreds of nanometer diameter and of 2.3 ± 0.2 Å apparent height (inset of Figure 1). The apparent height is much smaller than the layer distance in bulk MoS2 [36] due to electronic structure effects, but in agreement with a single layer

• , we corroborate this assignment by simulating constant-height dI/dV maps of a free, flat-lying molecule. We first calculated the gas-phase electronic structure using density functional theory (DFT) calculations with the B3PW91 functional and the 6-31g(d,p) basis set as implemented in the Gaussian 09

A new photodetector structure based on graphene nanomeshes: an ab initio study

• Babak Sakkaki,
• Hassan Rasooli Saghai,
• Ghafar Darvish and
• Mehdi Khatir

Beilstein J. Nanotechnol. 2020, 11, 1036–1044, doi:10.3762/bjnano.11.88

• voltages, we use the density-functional-based tight-binding (DFTB) method in combination with non-equilibrium Green's functions (NEGFs). As an approximate density-functional method, DFTB holds nearly the same accuracy, but at much lower computational cost, allowing for the investigation of the electronic

• structure of large systems, which cannot be obtained from conventional ab initio methods. Results and Discussion Electrical and optical properties We first calculate the electronic properties of the GNR and GNM structures using ab initio calculations and then obtain the absorption spectrum of these

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• as outlined in Table 2. In Table 2 the SPS criteria are described for specific application requirements. h-BN optical point defects and SPSs Hexagonal boron nitride (h-BN) is boron nitride’s most used polymorph. The electronic structure of h-BN has been studied by luminescence, as well as by other

Effect of substitutional defects on resonant tunneling diodes based on armchair graphene and boron nitride nanoribbons lateral heterojunctions

• Majid Sanaeepur

Beilstein J. Nanotechnol. 2020, 11, 688–694, doi:10.3762/bjnano.11.56

• and hBN domains could be ignored [35]. Therefore, the electronic structure of the proposed RTD could be modeled via a tight-binding Hamiltonian, HD, including first nearest-neighbor interactions [36]. The hopping energies between C, B and N atoms and the on-site energies of B and N atoms are listed in

Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions

• Robert Kozioł,
• Marcin Łapiński,
• Paweł Syty,
• Damian Koszelow,
• Wojciech Sadowski,
• Józef E. Sienkiewicz and
• Barbara Kościelska

Beilstein J. Nanotechnol. 2020, 11, 494–507, doi:10.3762/bjnano.11.40

• electronic structure, or the dielectric function of the medium in which such nanostructures are dispersed. Probably the simplest case are small nanostructures (D ≪ λ) with a spherical shape. Then, the resonance reflects only the dipole mode of the collective oscillations of electrons. Furthermore, if the

• resonance is significantly affected by the annealing time of the layers. It also affects the appearance of the second maximum, which is related to the size of nanoparticles. The changes in the electronic structure of Ag caused by the transition from bulk material or thin films to nanostructures can be

• (FWHM). FWHM values both of the valence-band and core-level spectra are clearly larger for the nanostructures than for the bulk material. The changes in the peak position originating from the d bands and the broadening of the FWHM can be attributed to the modified electronic structure [33]. In turn, it

Simple synthesis of nanosheets of rGO and nitrogenated rGO

• Pallellappa Chithaiah,
• Madhan Mohan Raju,
• Giridhar U. Kulkarni and
• C. N. R. Rao

Beilstein J. Nanotechnol. 2020, 11, 68–75, doi:10.3762/bjnano.11.7

• its discovery [1][2]. It is a fascinating material used in various applications owing to its excellent electrical, optical, mechanical and thermal properties [3][4][5]. It has a unique electronic structure with a linear dispersion of Dirac electrons. Graphene oxide (GO) and reduced graphene oxide (rGO

Influence of the epitaxial composition on N-face GaN KOH etch kinetics determined by ICP-OES

• Markus Tautz,
• Maren T. Kuchenbrod,
• Joachim Hertkorn,
• Robert Weinberger,
• Martin Welzel,
• Arno Pfitzner and
• David Díaz Díaz

Beilstein J. Nanotechnol. 2020, 11, 41–50, doi:10.3762/bjnano.11.4

• corrosion of this otherwise relatively stable material. They also change the local electronic structure of the material. However, no precise understanding of the fundamental chemical reaction and the impact of multiple parameters has yet been generated. Many of the industrial processes still lack

Synthesis of amorphous and graphitized porous nitrogen-doped carbon spheres as oxygen reduction reaction catalysts

• Maximilian Wassner,
• Markus Eckardt,
• Andreas Reyer,
• Thomas Diemant,
• Michael S. Elsaesser,
• R. Jürgen Behm and
• Nicola Hüsing

Beilstein J. Nanotechnol. 2020, 11, 1–15, doi:10.3762/bjnano.11.1

• graphenic structures and the electronic structure of those atoms which is additionally modified by low-level N-doping [26][27]. This may include both graphitic and pyridinic N-doping. Kim et al. [28] suggested that both bonding situations interconvert during the ORR and that both might be equally important

Semitransparent Sb₂S₃ thin film solar cells by ultrasonic spray pyrolysis for use in solar windows

• Jako S. Eensalu,
• Atanas Katerski,
• Erki Kärber,
• Lothar Weinhardt,
• Monika Blum,
• Clemens Heske,
• Wanli Yang,
• Ilona Oja Acik and
• Malle Krunks

Beilstein J. Nanotechnol. 2019, 10, 2396–2409, doi:10.3762/bjnano.10.230

• the study of the electronic structure and chemical bonding in materials [50][51][52][53]. The attenuation length (e−1) of ≈180 eV soft X-rays in Sb2S3 is ≈83 nm [54], which makes XES an excellent tool for non-destructively studying the near-surface regions and bulk of thin films [55]. For 50 nm thick

Adsorption and desorption of self-assembled L-cysteine monolayers on nanoporous gold monitored by in situ resistometry

• Elisabeth Hengge,
• Eva-Maria Steyskal,
• Rupert Bachler,
• Alexander Dennig,
• Bernd Nidetzky and
• Roland Würschum

Beilstein J. Nanotechnol. 2019, 10, 2275–2279, doi:10.3762/bjnano.10.219

• ) after cysteine adding (grey arrow). This delay is attributed to a physisorption step prior to chemisorption (reported to take few minutes for planar Au [13]), which does not significantly change the electronic structure and thus the resistance of the substrate. Since SAMs are known to decrease the

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

• the electronic structure, the electrical transport properties can be obtained using the Boltzmann transport theory and the constant scattering time approximation as implemented in the BoltzTraP code [23]. To get reliable electrical transport coefficients, a denser k-point mesh of 40 × 40 × 1 is used

Pulsed laser synthesis of highly active Ag–Rh and Ag–Pt antenna–reactor-type plasmonic catalysts

• Kenneth A. Kane and
• Massimo F. Bertino

Beilstein J. Nanotechnol. 2019, 10, 1958–1963, doi:10.3762/bjnano.10.192

• catalytic material via LSPR-induced electric fields [16][17]. Catalytic materials, such as Pt and Pd, possess an electronic structure that features d-bands at the Fermi level, which allow for direct momentum-conserved interband excitations in the visible range. The interband excitations allow catalytic

Charge-transfer interactions between fullerenes and a mesoporous tetrathiafulvalene-based metal–organic framework

• Manuel Souto,
• Joaquín Calbo,
• Samuel Mañas-Valero,
• Aron Walsh and
• Guillermo Mínguez Espallargas

Beilstein J. Nanotechnol. 2019, 10, 1883–1893, doi:10.3762/bjnano.10.183

• efficient concave–convex complementarity (Figure 5), is predicted the most stable arrangement, with an Eint value of −23.74 kcal/mol (≈4 kcal/mol more stable than conformer A). Henceforth, we focus the subsequent analysis on conformation B. Electronic structure calculations indicate that C60@MUV-2 presents

• density (Tkatchenko–Scheffler method) [59]. Electronic structure calculations were performed for band structure analysis using the hybrid HSE06 functional [60] and tier-1 basis set. Energy reference was set to vacuum according to the protocol reported by Butler and co-workers [61]. Crystal structures

Remarkable electronic and optical anisotropy of layered 1T’-WTe₂ 2D materials

• Qiankun Zhang,
• Rongjie Zhang,
• Jiancui Chen,
• Wanfu Shen,
• Chunhua An,
• Xiaodong Hu,
• Mingli Dong,
• Jing Liu and
• Lianqing Zhu

Beilstein J. Nanotechnol. 2019, 10, 1745–1753, doi:10.3762/bjnano.10.170

• magnetoresistance (MR) behavior, which was attributed to its perfect electron–hole compensation. Theoretical calculations and experiments have indicated that WTe2 has a complicated electronic structure with more than two bands presenting at the Fermi level [17]. Meanwhile, it was believed to a wonderful candidate

Tuning the performance of vanadium redox flow batteries by modifying the structural defects of the carbon felt electrode

• Ditty Dixon,
• Deepu Joseph Babu,
• Aiswarya Bhaskar,
• Hans-Michael Bruns,
• Joerg J. Schneider,
• Frieder Scheiba and
• Helmut Ehrenberg

Beilstein J. Nanotechnol. 2019, 10, 1698–1706, doi:10.3762/bjnano.10.165

• reaction site or catalytic center in graphite is by doping it with heteroatoms such as B, N, or P. The heteroatom perturbs the electronic structure of the graphite layer subjected to doping, leading to enhanced polarization [14]. N-doped carbon-based electrodes have been successfully tested in VRFBs. For

• . The elementary composition from the XPS analysis revealed the presence of approximately 2% of nitrogen on the surface of the felt, which translates into a substantial amount of N doping, given that a N-doping level as low as 1 atom % can have a significant effect on the electronic structure of carbon

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

• Heusler alloys in spintronics devices. By performing first principles calculations combined with the nonequilibrium Green’s function, it is revealed that spin magnetic moments of interfacial atoms suffer a decrease, and the electronic structure shows that the TiNiB-terminated structure possesses the

• -metallic Heusler alloys (HMHAs) are regarded as one of the most promising candidates for electrode materials in CPP-SV owing to their high Curie temperature, tunable electronic structure and small lattice mismatch with Ag or Cu. Moreover, the majority spin bands of HMHA across the Fermi level show typical

• electronic structure and magnetic properties, and they deserve to be further studied and applied in spintronics devices. In this study, we built a CPP-SV device employing a half-metallic inverse Heusler alloy Ti2NiAl as the electrode and Ag as the spacer. Different atomic-terminated interfaces are considered

Kelvin probe force microscopy work function characterization of transition metal oxide crystals under ongoing reduction and oxidation

• Dominik Wrana,
• Karol Cieślik,
• Wojciech Belza,
• Christian Rodenbücher,
• Krzysztof Szot and
• Franciszek Krok

Beilstein J. Nanotechnol. 2019, 10, 1596–1607, doi:10.3762/bjnano.10.155

• superconductor with a superconductivity transition temperature (Tc) of 5.5 K, which is higher than previously reported results [22]. As a result of its electronic structure, titanium monoxide nanoparticles find further application in heterogeneous catalysis, e.g., for the hydrogenation of styrene [1]. Here we

• show the properties of a bulk-like crystalline rock-salt TiO phase, unlike previous studies on the crystallography and electronic structure of TiO, which were based on defective thin films formed on various surfaces, e.g., TiC(100) [23] or TiO2(110) [24]. γ-TiO is the high-temperature phase with a NaCl

• electronic structure between the band insulator SrTiO3 and metallic TiO. Here there are two 3d electrons per one Ti2+ divalent titanium ion, partially filling the metallic d-band in the energy diagram. From the orbital perspective, high conductivity is a consequence of the d-orbital overlap from the

Materials nanoarchitectonics at two-dimensional liquid interfaces

• Katsuhiko Ariga,
• Michio Matsumoto,
• Taizo Mori and
• Lok Kumar Shrestha

Beilstein J. Nanotechnol. 2019, 10, 1559–1587, doi:10.3762/bjnano.10.153

• compared to similar cells prepared with pristine C60 molecules. C60 molecules in a one-dimensional van der Waals solid preserve the electronic structure of C60, but they crystallise in a hexagonal close-packed structure that is different from the cubic crystal structure of pristine C60 molecular crystals

Gas sensing properties of individual SnO₂ nanowires and SnO₂ sol–gel nanocomposites

• Alexey V. Shaposhnik,
• Dmitry A. Shaposhnik,
• Sergey Yu. Turishchev,
• Olga A. Chuvenkova,
• Stanislav V. Ryabtsev,
• Alexey A. Vasiliev,
• Xavier Vilanova,
• Francisco Hernandez-Ramirez and
• Joan R. Morante

Beilstein J. Nanotechnol. 2019, 10, 1380–1390, doi:10.3762/bjnano.10.136

• , powder particles may contain noticeable amounts of oxygen vacancies in their volume. This assumption moves the electronic structure of SnO2 powder particles close to the bulk (core) of natural SnO2-x oxides as confirmed by the XANES Sn M4,5 results (see Figure 7). After calcination, followed 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

• close to 2 nm, which is consistent with the TEM result (1.86 nm). XPS analysis was performed on the Pt3M/N-CNT catalysts in order to study the electronic structure of Pt, Co and Ni (Table 5 and below in Table 6). The Pt 4f region of the XPS spectrum is shown in Supporting Information File 1, Figure S10a

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

• , maintain their atomic position in the Y(OH)3 crystal for more than 5 ps at room temperature. Theoretical calculations show that the electronic structure of the Y(OH)3 host is also significantly modified by the Eu dopant. While the GGA-PBE approximated electronic band dispersion of the host material has a

Synthesis and characterization of quaternary La(Sr)S–TaS₂ misfit-layered nanotubes

• Marco Serra,
• Erumpukuthickal Ashokkumar Anumol,
• Dalit Stolovas,
• Iddo Pinkas,
• Ernesto Joselevich,
• Reshef Tenne,
• Andrey Enyashin and
• Francis Leonard Deepak

Beilstein J. Nanotechnol. 2019, 10, 1112–1124, doi:10.3762/bjnano.10.111

• ). The evolution of the electronic structure and the lattice parameters of SrxLa1−xS–TaS2 was traced by consecutive exchange of La atoms with Sr atoms, keeping the Sr atoms as far from each other as possible and preventing their clustering together. The in-plane lattice parameters of the pristine