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

• , 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

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

• 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

• principles calculations of the cohesive energy and elastic constants as well as phonon dispersion relations show stability of both hcp and dhcp polytypes of gold [24]. Ab initio studies indicate higher stability of the fcc phase and a tendency towards hcp → fcc phase transformation. However, the calculated

• 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

• ), 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

• calculations show that all silicene phases have hexagonal symmetry. The symmetry characteristics of a structure determine the symmetry of its physical properties (cf. Neumann’s Principle and Curie laws) [30][46]. For 2D linear hyperelastic materials, there are four classes of symmetry [25], and hexagonal

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

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

• 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

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

• 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

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

• 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

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

• 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

• 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

• -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

• 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

• 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

• accumulated isotropically in strain-reduced regions, instead of occurring in the regions with a high tensile strain like in MoS2. Deniz et al. investigated the strain-related optical properties of monolayer BP using first principles calculations [7]. They found that the optical response of BP is sensitive to

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

• largest MR value and can be regarded as a promising candidate for furture spintronics devices. Conclusion By employing first principles calculations combined with the nonequilibrium Green’s function, we studied the interfacial magnetic properties, interfacial electronic structure and spin transport

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

• calculations. Total energy minimization calculations suggest that while substitutional doping of Eu atoms by Y, O or H is energetically unfavorable, interstitial doping at the holey site surrounded by the H atoms is a preferable adsorption site (Figure 5a). It was observed that the interstitial doping of Eu

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

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

• Ke Wang Hai Wang Min Zhang Yan Liu Wei Zhao Xidian University, No 2 Taibai Road, Xi'an, Shaanxi Province, 710071, China 10.3762/bjnano.10.100 Abstract In this paper, we employed first-principles calculations and chose Si and S atoms as impurities to explore the concentration-dependence of

• . According to the first-principles calculations, we find that the magnetic moment of doped phosphorene increases significantly with increasing the in-plane size of the supercell and reducing the impurity concentration, while the bandgap of doped phosphorene is opened due to the shrinking of the charge

• to the enhancement of volume, which leads to the differences of magnetism and electronic structure. Conclusion We have used first-principles calculations and changed the supercell size to estimate the impact of the dopant concentration on the electronic and magnetic properties of doped phosphorene

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

• , ferroelectric materials, storage materials, and pigments [25]. Siidra et al. [26] have investigated the synthesis and modular structural architectures of mineralogically inspired novel Pb oxyhalides. In parallel, theoretical works about these compounds were realized. For example, first-principles calculations

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 AGNR sensor that are simulated based both on the proposed model and first principles calculations are compared, and an acceptable agreement is achieved. Keywords: armchair graphene nanoribbons; carrier velocity; gas sensor; I–V characteristics; molecular adsorption; Introduction The unique

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

• would give rise to an expected dispersion of the binding energy of dopants depending on external factors. Accordingly, it has been shown, using first principles calculations in transition-metal dichalcogenides, that dopants can be tuned from deep to shallow by using different substrates [34]. This

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

• of the N atom [12][29][30]. Computational Methods First-principles calculations were performed based on density functional theory (DFT) as implemented in the plane wave basis VASP code [31][32][33]. A generalized gradient approximation (GGA) in the Perdew, Burke, and Ernzerhof (PBE) form exchange

Electro-optical interfacial effects on a graphene/π-conjugated organic semiconductor hybrid system

• Karolline A. S. Araujo,
• Luiz A. Cury,
• Matheus J. S. Matos,
• Thales F. D. Fernandes,
• Luiz G. Cançado and
• Bernardo R. A. Neves

Beilstein J. Nanotechnol. 2018, 9, 963–974, doi:10.3762/bjnano.9.90

• interfacial effects. Scanning probe microscopy (SPM) and Raman scattering experiments, along with first-principles calculations, reveal the presence of a highly ordered RA self-assembled monolayer atop graphene and graphite. The electro-optical characterization of the hybrid system discloses interfacial

• system were done at different temperatures using a liquid He immersion cryostat and temperature controller. The sample excitation was performed using a 355 nm line from a pulsed Nd:YAG laser and the PL detection was made by an Andor spectrometer. Ab initio calculations First-principles calculations were

• -principles calculations (Figure 2). Five different molecular configurations for a single RA molecule atop graphene were considered, labeled as α, β, γ, ζ and ξ (see Figure 2a). The energetics studies for these structures pointed to α as the most stable configuration. In other words, the RA molecule rests

Ab initio study of adsorption and diffusion of lithium on transition metal dichalcogenide monolayers

• Xiaoli Sun and
• Zhiguo Wang

Beilstein J. Nanotechnol. 2017, 8, 2711–2718, doi:10.3762/bjnano.8.270

• Xiaoli Sun Zhiguo Wang School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China 10.3762/bjnano.8.270 Abstract Using first principles calculations, we studied the stability and electronic properties of transition metal dichalcogenide

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

• Youngsang Kim,
• Safa G. Bahoosh,
• Dmytro Sysoiev,
• Thomas Huhn,
• Fabian Pauly and
• Elke Scheer

Beilstein J. Nanotechnol. 2017, 8, 2606–2614, doi:10.3762/bjnano.8.261

• theoretical analysis of charge transport through diarylethene-derived single-molecule devices, which are created using the mechanically controlled break-junction technique. Inelastic electron tunneling (IET) spectroscopy measurements performed at 4.2 K are compared with first-principles calculations in the

• inelastic charge transport through single-molecule junctions of a bis(furanylmethanthiol)ethene with a fluorinated cyclopentene bridging unit (C5F-ThM; for nomenclature see [22]). Experimentally measured electrical conductance and IET spectra are compared with first-principles calculations in open and

Intercalation of Si between MoS₂ layers

• Rik van Bremen,
• Qirong Yao,
• Soumya Banerjee,
• Deniz Cakir,
• Nuri Oncel and
• Harold J. W. Zandvliet

Beilstein J. Nanotechnol. 2017, 8, 1952–1960, doi:10.3762/bjnano.8.196

• sputtered with a beam of Ar ions with 1 kV energy. The emission current used was 25 mA, which resulted in an ion current of 0.33 μA. The shape of the beam is circular with a diameter of approximately 2 mm. First-principles calculations are based on the projector-augmented wave (PAW) method [35][36] within