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

• , is found at 151 eV and ascribed to Sb 5s-derived states by comparison with band structure and density of states calculations [50]. Lastly, transitions from the upper valence band of Sb2S3 can be found centered at around 156 eV. These transitions were identified in line with atom-decomposed density of

Improved adsorption and degradation performance by S-doping of (001)-TiO₂

• Xiao-Yu Sun,
• Xian Zhang,
• Xiao Sun,
• Ni-Xian Qian,
• Min Wang and
• Yong-Qing Ma

Beilstein J. Nanotechnol. 2019, 10, 2116–2127, doi:10.3762/bjnano.10.206

• further investigation. These include the differences between lightly and heavily doped TiO2 as well as the effects of S-doping on the crystal structure, the energy band structure and the chemical states of Ti and O. In this work, (001)-TiO2 nanoparticles (NPs) were first prepared, then S-doping was

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

• [21][22] to obtain a more accurate band structure. The vacuum distance is set to 15 Å to avoid interactions between the MoO3 monolayer and its periodic images. A plane-wave basis set with a cutoff of 520 eV is chosen, and the k-mesh is tested to be 10 × 10 × 1 for the purpose of convergence. Based on

• × 3 × 1 supercell): top and side views. (b) The electronic band structure and (c) the phonon dispersion of the MoO3 monolayer along the high-symmetry path. (d) The lattice thermal conductivity, κph, of the MoO3 monolayer along different directions as a function of temperature. Transport and

• atoms, that are connected to different molybdenum atoms, as indicated by different colors in Figure 1a. The relaxed lattice constants of the MoO3 monolayer are a = 3.68 Å and b = 3.93 Å, which are similar to the bulk experimental data of 3.70 and 3.96 Å [30]. In Figure 1b, we give the electronic band

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

• 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

Fabrication and characterization of Si_1−xGe_x nanocrystals in as-grown and annealed structures: a comparative study

• Muhammad Taha Sultan,
• Adrian Valentin Maraloiu,
• Ionel Stavarache,
• Jón Tómas Gudmundsson,
• Andrei Manolescu,
• Valentin Serban Teodorescu,
• Magdalena Lidia Ciurea and
• Halldór Gudfinnur Svavarsson

Beilstein J. Nanotechnol. 2019, 10, 1873–1882, doi:10.3762/bjnano.10.182

• possible. An increased number of dangling bonds increases the number of localized states in the band structure along with an increase in non-radiative centers (Pb) [48][49]. This results in a broadening of the energy width of localized states with annealing temperature, resulting in bandgap alteration

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

• metallicity, while minority spin bands possess an energy gap around the Fermi level. Such a novel band structure results in a theoretical 100% spin polarization, which is one of the most crucial parameters for CPP-SV according to the Valet–Fert model [5]. As one of the subfamilies of Heusler alloys

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

• that self-adapt to keep the balance of space charges. Previous reports [14][15] have indicated that defects in Bi2WO6 affect its physical properties because defects can modify the band structure and electron–hole pairs [16][17]. Oxygen vacancies in the insulating layers of Bi2WO6 are defects that can

BiOCl/TiO₂/diatomite composites with enhanced visible-light photocatalytic activity for the degradation of rhodamine B

• Minlin Ao,
• Kun Liu,
• Xuekun Tang,
• Zishun Li,
• Qian Peng and
• Jing Huang

Beilstein J. Nanotechnol. 2019, 10, 1412–1422, doi:10.3762/bjnano.10.139

• species [41]. The generation of particular active species in the photocatalytic process varies with the type of catalyst (mainly the energy band structure) [42]. KI, IPA and 1,4-benzoquinone (BQ) were used as scavengers for pores (h+), hydroxyl radicals (OH) and superoxide radicals (O2−), respectively, to

• good cyclic ability and stability. Photocatalytic mechanism analysis In order to reveal the photocatalytic mechanism, we observe the optical, photochemical and electrochemical properties to study the energy band structure and carrier migration pathway of BTD. Figure 8a presents the UV–vis diffuse

• lower than ordinary TiO2 (3.18 eV). The Eg of BTD decreases, obviously due to the formation of heterojunction structures in the composite, which is beneficial to visible light response. To further study the band structure of the composites, the Mott–Schottky curves were calculated and are plotted in

Electronic and magnetic properties of doped black phosphorene with concentration dependence

• Ke Wang,
• Hai Wang,
• Min Zhang,
• Yan Liu and
• Wei Zhao

Beilstein J. Nanotechnol. 2019, 10, 993–1001, doi:10.3762/bjnano.10.100

• supercell size due to decreasing deformation and dopant content. In the following, we discuss the magnetic and electronic properties of the stable doped phosphorenes induced by the deformation and impurity concentration. Band structure without spin polarization Before investigating the magnetic properties

• -plane size of the supercell increases and the impurity concentration decreases, the 3p orbit–spin splitting becomes more and more obvious indicating the increased magnetic moment, while the spin distribution changes only little. Electronic properties Band structure with spin polarization We have

• of the supercell increases to 5 × 5, there is a gap of ca. 0.22 eV between the spin-up and spin-down energy bands near the Fermi level in the band structure of S-doped phosphorene, revealing a magnetic semimetal. Si-doped phosphorene also exhibits a semi-metallic state. The opened bandgap may be

Synthesis of novel C-doped g-C₃N₄ nanosheets coupled with CdIn₂S₄ for enhanced photocatalytic hydrogen evolution

• Jingshuai Chen,
• Chang-Jie Mao,
• Helin Niu and
• Ji-Ming Song

Beilstein J. Nanotechnol. 2019, 10, 912–921, doi:10.3762/bjnano.10.92

• metal-free organic catalysts with visible-light response, has been extensively used in pollutant elimination, hydrogen production and photoreduction of CO2 because of its facile fabrication, superior physicochemical stability, appropriate energy band structure, and low cost [7][8][9]. Nevertheless, the

• photocatalytic H2 formation over different samples without incorporation of Pt as the co-catalyst. (b) H2 formation rates of different samples. Cycling study of photocatalytic H2 formation over CISCCN3. Transient photocurrent response of g-C3N4, CCN and CISCCN3 under visible-light irradiation. (a) Band structure

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

• electronic band structures in Figure 9. AcOCl is found to have an indirect bandgap with a value of 6.1 eV with HSE, with the VBM along the S–Y line and the CBM located at the Y point. Next to the band structure of AcOCl, we present the electronic bandstructure of AlOCl. Our results indicate that this

• structures of the monolayers : BiOI, LaOI, ScOI, and YOI, using HSE functional. The Fermi level is set to 0 eV. Evolution of the electronic band structure of AcOBr, BaFBr, BiOBr, CaFBr, CrOF, GaOF, InOF, and LaOF single layers as a function of applied electric field. Calculations are performed with PBE. The

• top of the valence band (red) and bottom of conduction band (blue) are indicated. The Fermi level is set to 0 eV. Evolution of the electronic band structure of: AcOCl, AlOCl, BaFCl, BiOCl, BiOI, LaOI, ScOI, and YOI single layer as a function of applied electric field. Calculations are performed with

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

• the presence of the gas molecules. Furthermore, the I–V characteristics and energy band structure of the AGNR sensor are simulated using first principle calculations to investigate the gas adsorption effects on these properties. To ensure the accuracy of the proposed model, the I–V characteristics of

• path forward to overcome the constraints of experimental approaches. The adsorption of gas molecules can modulate different electrical and physical properties of the GNRs, such as density of states (DOS), carrier concentration, carrier velocity, I–V characteristics, and energy band structure. On the

• 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

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• ]. The increase in kinetic energy for the conduction electrons confined between two approaching atoms gives rise to the repulsive term [22], while the attractive interaction originates from the band structure and is found by a second-moment approximation to the tight-binding Hamiltonian [20]. From this

Two-dimensional semiconductors pave the way towards dopant-based quantum computing

• José Carlos Abadillo-Uriel,
• Belita Koiller and
• María José Calderón

Beilstein J. Nanotechnol. 2018, 9, 2668–2673, doi:10.3762/bjnano.9.249

• , defining the respective Bohr radii are a3D = a* while a2D = a*/2. The values of the effective units depend on meff and ε: Ry* = 13.6meff/ε2 eV and a* = 0.529ε/meff Å. The gap and the effective masses of different semiconducting 2D materials have been estimated from band-structure calculations [19][28

Silicene, germanene and other group IV 2D materials

• Patrick Vogt

Beilstein J. Nanotechnol. 2018, 9, 2665–2667, doi:10.3762/bjnano.9.248

• substrate can effect the buckling, which in turn, alters the properties of the 2D layer. The related modification might include, for example, the tunability of the electronic band gap, modification of the electronic band structure, or tuning the 2D topological properties. Some of these external influences

Hierarchical heterostructures of Bi₂MoO₆ microflowers decorated with Ag₂CO₃ nanoparticles for efficient visible-light-driven photocatalytic removal of toxic pollutants

• Shijie Li,
• Wei Jiang,
• Shiwei Hu,
• Yu Liu,
• Yanping Liu,
• Kaibing Xu and
• Jianshe Liu

Beilstein J. Nanotechnol. 2018, 9, 2297–2305, doi:10.3762/bjnano.9.214

• ] Ag2CO3/AgBr/ZnO [42], and Ag/Ag2CO3/Bi2MoO6 [32]. The band structure of Ag2CO3 matches well with that of Bi2MoO6 [32]. Moreover, morphology modulation is another significant way to enhance photocatalytic activity. Three-dimensional nanostructures endow materials with unique physicochemical properties

• ) under visible light compared to bare Bi2MoO6 and Ag2CO3. Moreover, ACO/BMO-30 possesses good durability and stability. The enhanced photocatalytic performance is ascribed to the extended optical response and the matched band structure, reducing carrier recombination. This study offers a novel highly

Light–Matter interactions on the nanoscale

• Mohsen Rahmani and
• Chennupati Jagadish

Beilstein J. Nanotechnol. 2018, 9, 2125–2127, doi:10.3762/bjnano.9.201

• graphene with electromagnetic radiation is fascinating due to the two-dimensional confinement of electrons and the exceptional band structure of graphene. Graphene has a simple band structure with zero band gap, but its optical response is nontrivial. Subsequently, other two-dimensional (2D) materials

A scanning probe microscopy study of nanostructured TiO₂/poly(3-hexylthiophene) hybrid heterojunctions for photovoltaic applications

• Laurie Letertre,
• Roland Roche,
• Olivier Douhéret,
• Hailu G. Kassa,
• Denis Mariolle,
• Nicolas Chevalier,
• Łukasz Borowik,
• Philippe Dumas,
• Benjamin Grévin,
• Roberto Lazzaroni and
• Philippe Leclère

Beilstein J. Nanotechnol. 2018, 9, 2087–2096, doi:10.3762/bjnano.9.197

• electronic band structure of the ITO/TiO2/P3HT-COOH/tip system in short-circuit configuration. Upon illumination, the photon absorption by P3HT-COOH leads to the creation of excitons in the polymer. The electrons are transferred in the conduction band of TiO2 at the TiO2/P3HT-COOH interface. As the COOH

• ) and (f) are enlargements of images (a) and (b), respectively, corresponding to the dashed rectangle. The colour scale contrast is enhanced to highlight the main features. Schematic representation of the electronic band structure of the [TiO2/P3HT-COOH]–[tip] system, in the KPFM measurement

• ) PC-AFM height and photocurrent images of a TiO2/P3HT-COOH HHJ. The images were recorded upon calibrated illumination (AM 1.5, 100 suns), in short-circuit configuration. (e) Schematic representation of the electronic band structure of the ITO/TiO2/P3HT-COOH/tip system in short-circuit configuration

Improving the catalytic activity for hydrogen evolution of monolayered SnSe_2(1−x)S_2x by mechanical strain

• Sha Dong and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2018, 9, 1820–1827, doi:10.3762/bjnano.9.173

• functional theory (DFT) computations. The results showed SnSe2(1−x)S2x alloys with continuously changing bandgaps from 0.8 eV for SnSe2 to 1.59 eV for SnS2. The band structure of a SnSe2(1−x)S2x monolayer can be further tuned by applied compressive and tensile strain. Moreover, tensile strain provides a

• conductivity. Tuning the band structure of the catalyst is important for improving the HER efficiency. It was reported that the band structure and carrier mobility of monolayer MX2 can be tuned by substitution of M with M' atoms or X with X' atoms to form monolayer MxM'(1−x)X2 or MX2xX'2(1−x) alloys [31][32

Robust midgap states in band-inverted junctions under electric and magnetic fields

• Álvaro Díaz-Fernández,
• Natalia del Valle and
• Francisco Domínguez-Adame

Beilstein J. Nanotechnol. 2018, 9, 1405–1413, doi:10.3762/bjnano.9.133

• connection between the quantum Hall effect and a topological invariant, the so-called first Chern number [2]. The fact that a quantum Hall system was insulating in the bulk but had a quantized conductivity on the edge could be related to the non-trivial topology of the band structure. In 2006, topology came

Predicting the strain-mediated topological phase transition in 3D cubic ThTaN₃

• Chunmei Zhang and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1399–1404, doi:10.3762/bjnano.9.132

• expected to substantially alter the electronic band structure and thus achieve an exotic topological property [26]. By using first-principles calculations, we demonstrate here, for the first time, that the cubic perovskite ThTaN3, a relatively large band gap semiconductor, can turn into a TI under moderate

• hybrid HSE06 functional methods, respectively. It was found that the PBE functional overestimates the experimental lattice constants by 1%, whereas the HSE06 can successfully reproduce the experimentally reported lattice parameters (4.02 Å) [2]. Figure 1 presents the detailed electronic band structure of

• gap could be significantly reduced. As shown in Figure 2a, the energy gap was reduced to 0 eV at a compressive strain of −8%. A Dirac-cone-like band structure [38] emerged with an ultrahigh Fermi velocity 6.33 × 105 m/s that is comparable to that of graphene (1.1 × 106 m/s) [39]. It is very important

The electrical conductivity of CNT/graphene composites: a new method for accelerating transmission function calculations

• Olga E. Glukhova and
• Dmitriy S. Shmygin

Beilstein J. Nanotechnol. 2018, 9, 1254–1262, doi:10.3762/bjnano.9.117

• carbon materials, namely graphene, graphane and a graphene–carbon nanotube hybrid composite. Computational Details In order to calculate the electrical conductance we use the Green–Keldysh functions and the Landauer–Büttiker formalism [8]. The calculation of energy and band structure is carried out by

Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications

• Sri Kasi Matta,
• Chunmei Zhang,
• Yalong Jiao,
• Anthony O'Mullane and
• Aijun Du

Beilstein J. Nanotechnol. 2018, 9, 1247–1253, doi:10.3762/bjnano.9.116

• ]. However, they did not report the band structure or the band gap values of these materials. Later, Wu et al. performed theoretical studies on silicon and germanium arsenides [9] to predict and reaffirm that m-SiAs/GeAs and o-SiAs2/GeAs2 are indeed semiconductors. The studies were based on band-structure

• the same IV–V group combination, we focus our study on two-dimensional SiAs2 and GeAs2 and compare them with their bulk counter parts with regard to electronic band structure, phonon-vibration frequencies, optical properties, band gap modulation behavior and predict their potential applications

• , respectively. To study 2D monolayer systems under periodic boundary conditions, a vacuum layer of about 15 Å was introduced to minimize the spurious interaction between neighboring layers. The electronic band structure is predicted through hybrid density functional theory based on the Heyd–Scuseria–Ernzerhof

Field-controlled ultrafast magnetization dynamics in two-dimensional nanoscale ferromagnetic antidot arrays

• Anulekha De,
• Sucheta Mondal,
• Sourav Sahoo,
• Saswati Barman,
• Yoshichika Otani,
• Rajib Kumar Mitra and
• Anjan Barman

Beilstein J. Nanotechnol. 2018, 9, 1123–1134, doi:10.3762/bjnano.9.104

• properties and magnonic band structure more efficiently due to the strong interelement exchange and dipolar coupling [28][29]. A remarkable difference in magnetic anisotropies and magnetization reversal mechanisms has been observed in systematically engineered square and binary antidot lattices [30

Theoretical study of strain-dependent optical absorption in a doped self-assembled InAs/InGaAs/GaAs/AlGaAs quantum dot

• Tarek A. Ameen,
• Hesameddin Ilatikhameneh,
• Archana Tankasala,
• Yuling Hsueh,
• James Charles,
• Jim Fonseca,
• Michael Povolotskyi,
• Jun Oh Kim,
• Sanjay Krishna,
• Monica S. Allen,
• Jeffery W. Allen,
• Rajib Rahman and
• Gerhard Klimeck

Beilstein J. Nanotechnol. 2018, 9, 1075–1084, doi:10.3762/bjnano.9.99

• crucial in the design and prediction of the device behavior. Therefore, this study aims to fill the gaps in current absorption models, namely the atomistic strain and band structure calculations that are needed for accurate description of the bound states. Moreover, doped devices require evaluation of

• with a thickness of 2 nm. The rest of the structure is made of Al0.07Ga0.93As. The dimensions of the simulated QD systems are 60 nm × 60 nm × 60 nm. The strain simulation contains around ten million atoms and the atomistic grid is as shown in Figure 2. The band structure calculations do not need all of

• atoms to be included in the simulation, since bound states decay exponentially outside the quantum dot. The band structure calculations are performed using a 40 nm × 40 nm × 20 nm box surrounding the quantum dot. This box contains only 1.5 million atoms. Well-defined and well-calibrated tight-binding