Water in nanoporous hexagonal boron nitride nanosheets: a first-principles study

• Juliana A. Gonçalves,
• Ronaldo J. C. Batista and
• Marcia C. Barbosa

Beilstein J. Nanotechnol. 2025, 16, 510–519, doi:10.3762/bjnano.16.39

• passage of ions and polar molecules. However, the use of h-BN as a membrane for water desalination is still a relatively new area of research. In this paper we propose an analysis using first-principles calculations to understand the stability of pores in monolayer h-BN and their interaction with water

Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• bandgap to an optical indirect bandgap in MoS2 at 1% strain was observed [31]. Gui et al. examined the EBS of graphene exposed to different planar strain patterns using both first-principles and tight-binding approaches [32]. They found that graphene maintains its zero-bandgap nature under the influence

• , using first-principles calculations, named ψ-graphene [16]. It is a flat sheet of 5,6,7-membered carbon rings that is dynamically and thermally stable [16][38]. It can be constructed from the short-chain hydrocarbon s-indacene and has the chemical formula C12H8 [16]. Because of the absence of a bandgap

• , ψ-graphene can be used in optical detectors [39]. However, a first principles-based computational study has shown that its zero bandgap is a major challenge to its suitability in optoelectronic and electronic devices [40]. Despite being less stable than graphene, the mechanical properties of ψ

Ca_n neutral clusters: a two-step G₀W₀ and DFT benchmark

• Sunila Bakhsh,
• Sameen Aslam,
• Muhammad Khalid,
• Muhammad Sohail,
• Sundas Zafar,
• Sumayya Abdul Wadood,
• Kareem Morsy and
• Muhammad Aamir Iqbal

Beilstein J. Nanotechnol. 2024, 15, 1010–1016, doi:10.3762/bjnano.15.82

• clusters occurs above the trimer cluster. Small calcium clusters (2–5) have been investigated using first-principles calculations incorporating the electron correlation effects [4][5][6][7]. In 3D cluster structures, it can be used in the manufacturing of coating materials, which is useful for high

Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces

• Olga Sikora,
• Małgorzata Sternik,
• Benedykt R. Jany,
• Franciszek Krok,
• Przemysław Piekarz and
• Andrzej M. Oleś

Beilstein J. Nanotechnol. 2023, 14, 1093–1105, doi:10.3762/bjnano.14.90

• separation (adhesion) were used. We applied first principles methods based on density functional theory (DFT) to study Au/Ge heterostructures with different interfacial plane orientations. The remainder of the paper is organized as follows. In the Methodology section the calculation details are given, and

• photoelectron spectra, supported by first principles calculations [35]. Conclusion We have used density functional theory to study the structure and stability of phase boundaries found in gold nanoislands grown on Ge substrates. Because of the presence of epitaxial relationships between Au-fcc and Ge(001) or Au

• results show that the Au-fcc borders the Ge(001) surface, whereas a preferred hcp crystal orientation is when the Au(010) plane, or Au() in the Miller–Bravais notation, is parallel to the Ge(111) plane. An atomistic model of the planar interface between Au-fcc and Ge(001) was also proposed. First

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• graphene has also sparked interest in other non-carbon 2D materials [1][2]. One of such materials is 2D silicon, called silicene [3][4]. Using first-principles methods with current computer resources enables us to model structures up to about a few hundred atoms. For larger systems, approximate methods are

• cohesive energy, average bond length, average height, 2D elastic constants, as well as phonon data are determined here using a single consistent first-principles approach as described in the next section “Ab initio calculations”. These data were further considered as reference data and marked as “valueDFT

• ), honeycomb dumbbell (HDS) (hP8, P6/mmm, no.191), and large honeycomb dumbbell (LHDS) (hP10, P6/mmm, no.191), are depicted in Figure 1. Additionally, the crystallographic data for them are stored in crystallographic information files (CIFs) in Supporting Information Files 1–5. The results of first-principles

The influence of structure and local structural defects on the magnetic properties of cobalt nanofilms

• Alexander Vakhrushev,
• Aleksey Fedotov,
• Olesya Severyukhina and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2023, 14, 23–33, doi:10.3762/bjnano.14.3

• is used. This approach includes methods of first principles, spin models based on the stochastic Landau–Lifshitz–Gilbert equation, and a submodel of micromagnetism, described by the Landau–Lifshitz–Bloch equation. The reference [32] is also devoted to the development of modeling methods in the field

Single-step extraction of small-diameter single-walled carbon nanotubes in the presence of riboflavin

• Polina M. Kalachikova,
• Anastasia E. Goldt,
• Eldar M. Khabushev,
• Timofei V. Eremin,
• Timofei S. Zatsepin,
• Elena D. Obraztsova,
• Konstantin V. Larionov,
• Liubov Yu. Antipina,
• Pavel B. Sorokin and
• Albert G. Nasibulin

Beilstein J. Nanotechnol. 2022, 13, 1564–1571, doi:10.3762/bjnano.13.130

• -step gel filtration. We found that the riboflavin molecules are selectively adsorbed on small-diameter semiconducting SWCNTs facilitating specific hydrophobic interactions between the nanotubes and gel extraction media consistent with first-principles calculations. Results and Discussion Riboflavin as

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

• Arbresha Muriqi and
• Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

• (MLD) allows the deposition of these hybrid films using sequential, self-limiting reactions, similar to atomic layer deposition (ALD). In this paper, we use first principles density functional theory (DFT) to investigate the growth mechanism of titanium-containing hybrid organic–inorganic MLD films

• bridging/bidentate mixed bonding mode at temperatures over 250 °C and 300 °C [32]. Many studies show that the desired properties and the target thickness of a metalcone MLD film are not actually achieved. To help understand this, first principles density functional theory (DFT) calculations have been

• Li ion batteries or pseudocapacitance supercapacitors [31]. These films were also employed as coatings of nano Si electrodes and successfully improved their performance [48]. As described above, different titanicone and Ti–organic MLD processes have been developed and although first principles

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• which is being currently employed in ultra-scaled electronics for its high dielectric constant [24][25] have received significant attention because of its practical applications. Thus, recently, exploiting first principles simulations and X-ray absorption near edge spectroscopy (XANES) in high magnetic

• the O K-edge in nickel-doped zirconia with and without O vacancies are presented and discussed. A conclusion is given in the final section. Computational Methodology Structural relaxation First principles calculations have been performed with the Quantum-ESPRESSO code [38] using the plane waves basis

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• 1T′ structural polytype are systematically investigated by means of first-principles density functional theory (DFT) calculations. Our results demonstrate that the anisotropic mechanical properties of 1T′ TMD materials are greatly affected by their anions. They also show different properties in

• elastic constants are larger in the disulfides. It supports that the impact of the anions on the properties of 1T′ TMDs is higher. Conclusion In summary, the electronic and mechanical properties of 1T′ TMD crystals including MoS2, WS2, MoSe2, and WSe2 are investigated using first-principles DFT

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• newly cubic π-SnSe phase have not been yet investigated from first-principles theory. This study may improve our knowledge about the new binary phase of π-SnSe which can aid to TE and photonic applications of this intriguing π-SnSe alloy. Methods To explore the structure, optoelectronic, and

• thermophysical properties of the π-SnSe alloy, we have used first-principles calculations based on the full-potential linearized augmented plane-wave (FP-LAPW) method, implemented in the WIEN2k code [50][51]. A preliminary crystal lattice is initially made by using the details presented in [46] and then atomic

• , optoelectronic, thermodynamic, and thermoelectric properties of the π-SnSe alloy by first-principles calculations. The π-SnSe has a cubic phase (12.2 Å, P213), belongs to a class of non-centrosymmetric crystals which comprises 64 atoms per unit cell. Our DFT electronic calculations reveal that π-SnSe has an

The role of convolutional neural networks in scanning probe microscopy: a review

• Ido Azuri,
• Irit Rosenhek-Goldian,
• Neta Regev-Rudzki,
• Georg Fantner and
• Sidney R. Cohen

Beilstein J. Nanotechnol. 2021, 12, 878–901, doi:10.3762/bjnano.12.66

• molecules, the test set can be generated computationally from first principles. Various fast-scanning approaches have also been applied. Augmentation techniques are often required. Another characteristic of SPM is that it is multimodal. One scan can provide multiple mappings simultaneously with the

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• metal and 2D materials [9][10][21][26], first principles modelling is a powerful tool that permits the investigation of the detailed interactions of metals and 2D materials at the atomic scale. In particular, understanding the nucleation of metals on 2D materials will be valuable for the design of

• insights, there is a knowledge gap in the understanding of metal thin film nucleation on 2D materials [28]. We showed that we can investigate the first stages of thin film nucleation on 2D materials with first principles simulations, using the example of small Cun structures on an MoS2 monolayer (ML). MoS2

• is a naturally occurring transition metal dichalcogenide (TMD) and one of the most frequently studied 2D materials. Unlike graphene, MoS2 is a semiconductor, which gives it an increased number of possible applications [11][29]. Our previous first principles study [28] of the interaction of Cu species

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

• Jari Järvi,
• Patrick Rinke and
• Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

• monolayer formation and hybrid interfaces. In the following sections, we first introduce our computational methods for adsorbate structure identification with BOSS, the first-principles calculations, and their application on detecting the stable adsorbates of camphor on Cu(111). We then present our results

• corresponding charge distribution of an isolated molecule. With this analysis, we study the effect of adsorption on the electronic structure of camphor in the identified stable structures. First-principles calculations We use density-functional theory to calculate the adsorption energy of camphor on Cu(111) in

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 doped with non-metal elements (F, S, C, B, and N) were studied using first-principles calculations. The theoretical results show that doping of non-metal elements cannot change the structure of SnO2 but result in a slight expansion of the lattice volume. The most obvious finding from the analysis

• . When the concentration of the precursor solution was adjusted to 0.15 M and the substrate temperature was 773 K, a film with a resistivity of 1.2 × 10−4 Ω·cm was obtained [10]. Theoretical calculations, based on first principles, show that the doping of N into the SnO2 crystal structure can introduce

• performance of SnO2 is not yet clear. In recent years, many researchers used first-principles calculations to scrutinize the doping of SnO2 with non-metal elements such as F [11][12] and S [13]. The results show that the optical and electrical properties of SnO2 thin films can be changed by doping with

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

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• structures and MoS2 monolayers is therefore of significant importance and first-principles simulations can probe aspects of this interaction not easily accessible to experiment. Previous theoretical studies have focused particularly on the adsorption of a range of metallic elements, including first-row

• transition metals, as well as Ag and Au. However, most studies have examined single-atom adsorption or adsorbed nanoparticles of noble metals. This means there is a knowledge gap in terms of thin film nucleation on 2D materials. To begin addressing this issue, we present in this paper a first-principles

• interactions of small sub-nanometer metal species with a MoS2 ML, which is useful to probe the fundamental metal–MoS2 interactions. In this study, we investigated the adsorption behaviour of small Cun nanoclusters (n = 1–4) through first-principles density functional theory. We find that a single Cu atom

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

• states prediction in the valence band of Sb2S3, calculated from first principles [56]. The overall spectral shape of the Sb2S3 thin films, as-prepared and after annealing, agree very well with the Sb2S3 reference powder. In contrast, no evidence for S–O bonds can be found in the Sb2S3 thin film spectra

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

• and B-doped (001)-TiO2 via a solvothermal method in order to improve the visible-light photocatalytic activity [15]. Cao et al. used first-principles simulations to study the electronic and optical properties of (001)-TiO2 and MoS2 composites. Their results suggested that the effective

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

• , China 10.3762/bjnano.10.199 Abstract We have investigated the thermoelectric properties of a pristine MoO3 monolayer and its defective structures with different oxygen vacancies using first-principles methods combined with Boltzmann transport theory. Our results show that the thermoelectric properties

• oxygen vacancies leads to a sharp peak near the Fermi level in the density of states. This proves to be an effective way to enhance the ZT values of the MoO3 monolayer. The increased ZT values can reach 0.84 (x-axis) and 0.12 (y-axis) at 300 K. Keywords: Boltzmann transport theory; first-principles

• donors and destroy the crystal symmetry, thereby enlarging the carrier concentration. Conclusion In summary, we have presented a comprehensive study of the thermoelectric properties of the MoO3 monolayer by first-principles calculations and Boltzmann transport theory. Our results indicate that the MoO3

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

• first principles calculations. The zigzag BP devices and the armchair BP devices exhibit different conductance–pressure relationships. For the zigzag BP devices conductance is robust against stress when the out-of-plane pressure ratio is less than 15%, and then increases rapidly until the conductive

• set of parameters based on the results from the empirical Wentzel–Kramers–Brillouin method, which provides an effortless approximation to quantitatively predict the pressure-related behaviors of large pure BP devices. Keywords: band alignment; black phosphorus; first principles calculation; pressure

• orthorhombic semiconductor to a simple cubic metal with increasing pressure by performing in situ ADXRD and Raman spectroscopy with the assistance of a DAC apparatus. They also carried out first principles calculations to interpret the metallic behavior of BP under pressure. Pablo et al. investigated the

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

• . Interestingly, although all of the TMDCs have the same formula, the atomic structure of 1T’-phase WTe2 is totally different from the other TMDCs. 1T’-WTe2 exhibits a distorted structure relative to the 1T’ phase. Both Raman [23][24] and first-principles [25][26] calculations have been used to indicate that

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

• % [9]. Several CPP-SVs have employed conventional Heusler alloys such as Co2Fe0.4Mn0.6Si [10] and Co2MnSi [11], also reaching a high MR ratio. On the other hand, a state-of-the-art theoretical approach that combines first principles calculations with the Keldysh nonequilibrium Green’s function theory

• . We performed the first-principles density functional theory combined with nonequilibrium Green’s function to investigate the interfacial electronic structure, magnetic properties and MR ratio of the device. Results and Discussion Our investigated device is a two-probe device, where Ti2NiAl is

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

• electronegativity of Y, H and O are 1.22, 2.20 and 3.44, respectively. Bader charge analysis shows that the Y(OH)3 crystal structure is formed by 0.73 (0.60) e charge transfer from the Y (H) to the O atom. Possible scenarios for Eu doping in a Y(OH)3 crystal is also investigated by state-of-the-art first principles

Quantitative analysis of annealing-induced instabilities of photo-leakage current and negative-bias-illumination-stress in a-InGaZnO thin-film transistors

• Dapeng Wang and
• Mamoru Furuta

Beilstein J. Nanotechnol. 2019, 10, 1125–1130, doi:10.3762/bjnano.10.112

• the backlight for non-emissive displays. The degradation of oxide-based TFTs under this kind of negative-bias-illumination-stress (NBIS) is a key issue that has been investigated over the last decade [6][7]. Despite all efforts to unveil the mechanisms of NBIS, such as first-principles calculations