Importance of Unit Cells in Accurate Evaluation of the Characteristics of Graphene

2016 ◽  
Vol 71 (4) ◽  
pp. 315-320 ◽  
Author(s):  
Hassan Sabzyan ◽  
Narges Sadeghpour
Keyword(s):  
Electric Field ◽  
Density Functional ◽  
Unit Cell ◽  
Atomic Charges ◽  
Dft Methods ◽  
Functional Theory ◽  
Accurate Evaluation ◽  
Unit Cell Size ◽  
Unit Cells ◽  
Cell Energy

AbstractEffects of the size of the unit cell on energy, atomic charges, and phonon frequencies of graphene at the Γ point of the Brillouin zone are studied in the absence and presence of an electric field using density functional theory (DFT) methods (LDA and DFT-PBE functionals with Goedecker–Teter–Hutter (GTH) and Troullier–Martins (TM) norm-conserving pseudopotentials). Two types of unit cells containing nC=4–28 carbon atoms are considered. Results show that stability of graphene increases with increasing size of the unit cell. Energy, atomic charges, and phonon frequencies all converge above nC=24 for all functional-pseudopotentials used. Except for the LDA-GTH calculations, application of an electric field of 0.4 and 0.9 V/nm strengths does not change the trends with the size of the unit cell but instead slightly decreases the binding energy of graphene. Results of this study show that the choice of unit cell size and type is critical for calculation of reliable characteristics of graphene.

scholarly journals A machine learning platform for the discovery of materials

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Carl E. Belle ◽  
Vural Aksakalli ◽  
Salvy P. Russo
Keyword(s):  
Machine Learning ◽  
Density Functional ◽  
Gw Approximation ◽  
Dft Methods ◽  
Functional Theory ◽  
Unit Cell Size ◽  
Learning Platform ◽  
Photovoltaic Materials ◽  
Wide Range ◽  
Quantum Espresso

AbstractFor photovoltaic materials, properties such as band gap $$E_{g}$$ E g are critical indicators of the material’s suitability to perform a desired function. Calculating $$E_{g}$$ E g is often performed using Density Functional Theory (DFT) methods, although more accurate calculation are performed using methods such as the GW approximation. DFT software often used to compute electronic properties includes applications such as VASP, CRYSTAL, CASTEP or Quantum Espresso. Depending on the unit cell size and symmetry of the material, these calculations can be computationally expensive. In this study, we present a new machine learning platform for the accurate prediction of properties such as $$E_{g}$$ E g of a wide range of materials.

scholarly journals Doping two boron atoms in germanene nanoribbons in an external electric field

2021 ◽  
Vol 2070 (1) ◽  
pp. 012130
Author(s):  
Hoang Van Ngoc ◽  
Trieu Quynh Trang ◽  
Air Xayyadeth ◽  
Chu Viet Ha
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Energy Band ◽  
Density Functional ◽  
Unit Cell ◽  
Dimensional System ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
One Dimensional ◽  
Formation Energies

Abstract Germanene is a two-dimensional system made of germanium atoms, its configuration is hexagonal honeycomb. Germanene nanoribbons (GNRs) are one-dimensional systems made from germanene with hydrogen-modified edges. The GNRs configuration studied here consists of 12 germanium atoms and 4 hydrogen atoms per unit cell. This work investigated the doping of two boron atoms into the unit cell of GNRs. Changing the different doping sites produces different configurations, the configurations been studied as meta-configuration, para-configuration, and ortho-configuration. By using density functional theory (DFT), the formation energies, energy band structures, and density of states of the configurations are studied. The ortho-configuration for the formation energy is the smallest, so this configuration is the most stable. The appearance of an external electric field changes the band gap and the energy band structure of the system.

Molecular Structures, Rotational Barriers, and Density Functional Theory Studies on 3,5-Diamino-6-(2,3-Dichlorophenyl)-1,2,4-Triazine

2019 ◽  
Vol 892 ◽  
pp. 185-192
Author(s):  
Pek Lan Toh ◽  
Suh Miin Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molecular Orbitals ◽  
Geometrical Parameters ◽  
Atomic Charges ◽  
Frontier Molecular Orbitals ◽  
Dft Methods ◽  
Functional Theory ◽  
Rotational Barriers ◽  
Total Energies

In this report, different hybrid Density Functional Theory (DFT) methods were utilized to determine the geometries, total energies, Frontier molecular orbitals, atomic charges, and rotational barriers of 3,5-Diamino-6-(2,3-Dichlorophenyl)-1,2,4-Triazine, C9H7Cl2N5 molecular system. All optimized geometrical parameters (i.e. bond lengths, bond angles, and dihedral angles) were then compared with the experimental data, which reported by Sridhar and Ravikumar in 2009 [5]. Also, the results of electronic structures (i.e. total energies, Frontier molecular orbitals, atomic charges, and others) obtained by different DFT methods were compared and discussed.

Density Functional Theory Study of Antioxidant Adsorption onto Single- Wall Boron Nitride Nanotubes: Design of New Antioxidant Delivery Systems

2019 ◽  
Vol 22 (7) ◽  
pp. 470-482
Author(s):  
Samereh Ghazanfary ◽  
Fatemeh Oroojalian ◽  
Rezvan Yazdian-Robati ◽  
Mehdi Dadmehr ◽  
Amirhossein Sahebkar
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Vitamin C ◽  
Electric Field ◽  
External Electric Field ◽  
Lipoic Acid ◽  
Density Functional ◽  
Cell Interaction ◽  
Boron Nitride Nanotubes ◽  
Functional Theory

Background: Boron Nitride Nanotubes (BNNTs) have recently emerged as an interesting field of study, because they could be used for the realization of developed, integrated and compact nanostructures to be formulated. BNNTs with similar surface morphology, alternating B and N atoms completely substitute for C atoms in a graphitic-like sheet with nearly no alterations in atomic spacing, with uniformity in dispersion in the solution, and readily applicable in biomedical applications with no obvious toxicity. Also demonstrating a good cell interaction and cell targeting. Aim and Objective: With a purpose of increasing the field of BNNT for drug delivery, a theoretical investigation of the interaction of Melatonin, Vitamin C, Glutathione and lipoic acid antioxidants using (9, 0) zigzag BNNTs is shown using density functional theory. Methods: The geometries corresponding to Melatonin, Vitamin C, Glutathione and lipoic acid and BNNT with different lengths were individually optimized with the DMOL3 program at the LDA/ DNP (fine) level of theory. Results: In the presence of external electric field Melatonin, Vitamin C, Glutathione and lipoic acid could be absorbed considerably on BNNT with lengths 22 and 29 Å, as the adsorption energy values in the presence of external electric field are considerably increased. Conclusion: The external electric field is an appropriate technique for adsorbing and storing antioxidants on BNNTs. Moreover, it is believed that applying the external electric field may be a proper method for controlling release rate of drugs.

scholarly journals Ab Initio Study of Ferroelectric Critical Size of SnTe Low-Dimensional Nanostructures

Nanomaterials ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 732 ◽  
Author(s):  
Takahiro Shimada ◽  
Koichiro Minaguro ◽  
Tao Xu ◽  
Jie Wang ◽  
Takayuki Kitamura
Keyword(s):  
Density Functional ◽  
Critical Size ◽  
Density Functional Theory Calculations ◽  
Cell Width ◽  
Functional Theory ◽  
Unit Cells ◽  
Principle Density Functional Theory ◽  
Low Dimensional ◽  
Insight Into ◽  
Ferroelectric Perovskite

Beyond a ferroelectric critical thickness of several nanometers existed in conventional ferroelectric perovskite oxides, ferroelectricity in ultimately thin dimensions was recently discovered in SnTe monolayers. This discovery suggests the possibility that SnTe can sustain ferroelectricity during further low-dimensional miniaturization. Here, we investigate a ferroelectric critical size of low-dimensional SnTe nanostructures such as nanoribbons (1D) and nanoflakes (0D) using first-principle density-functional theory calculations. We demonstrate that the smallest (one-unit-cell width) SnTe nanoribbon can sustain ferroelectricity and there is no ferroelectric critical size in the SnTe nanoribbons. On the other hand, the SnTe nanoflakes form a vortex of polarization and lose their toroidal ferroelectricity below the surface area of 4 × 4 unit cells (about 25 Å on one side). We also reveal the atomic and electronic mechanism of the absence or presence of critical size in SnTe low-dimensional nanostructures. Our result provides an insight into intrinsic ferroelectric critical size for low-dimensional chalcogenide layered materials.

Determination of Optimal Unit-Cell Size of Homogeneous Conformal Unit-Cell Lattice Structure Using Solid Shape Matching

2016 ◽  
Author(s):  
Mahmoud A. Alzahrani ◽  
Seung-Kyum Choi
Keyword(s):  
Cell Size ◽  
Solid Body ◽  
Strain Energy ◽  
Lattice Structure ◽  
Weight Ratio ◽  
Unit Cell ◽  
Optimal Size ◽  
Lattice Structures ◽  
Unit Cell Size ◽  
Unit Cells

With rapid developments and advances in additive manufacturing technology, lattice structures have gained considerable attention. Lattice structures are capable of providing parts with a high strength to weight ratio. Most work done to reduce computational complexity is concerned with determining the optimal size of each strut within the lattice unit-cells but not with the size of the unit-cell itself. The objective of this paper is to develop a method to determine the optimal unit-cell size for homogenous periodic and conformal lattice structures based on the strain energy of a given structure. The method utilizes solid body finite element analysis (FEA) of a solid counter-part with a similar shape as the desired lattice structure. The displacement vector of the lattice structure is then matched to the solid body FEA displacement results to predict the structure’s strain energy. This process significantly reduces the computational costs of determining the optimal size of the unit cell since it eliminates FEA on the actual lattice structure. Furthermore, the method can provide the measurement of relative performances from different types of unit-cells. The developed examples clearly demonstrate how we can determine the optimal size of the unit-cell based on the strain energy. Moreover, the computational cost efficacy is also clearly demonstrated through comparison with the FEA and the proposed method.

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