scholarly journals Bandgap atomistic calculations on hydrogen-passivated GeSi nanocrystals

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Ovidiu Cojocaru ◽  
Ana-Maria Lepadatu ◽  
George Alexandru Nemnes ◽  
Toma Stoica ◽  
Magdalena Lidia Ciurea
Keyword(s):  
Density Functional ◽  
Surface States ◽  
Published Data ◽  
Atomic Concentration ◽  
Simulation Data ◽  
Functional Theory ◽  
Sensor Applications ◽  
Atomistic Calculations ◽  
Random Alloys ◽  
Effect Of Surface

AbstractWe present a detailed study regarding the bandgap dependence on diameter and composition of spherical Ge-rich GexSi1−x nanocrystals (NCs). For this, we conducted a series of atomistic density functional theory (DFT) calculations on H-passivated NCs of Ge-rich GeSi random alloys, with Ge atomic concentration varied from 50 to 100% and diameters ranging from 1 to 4 nm. As a result of the dominant confinement effect in the DFT computations, a composition invariance of the line shape of the bandgap diameter dependence was found for the entire computation range, the curves being shifted for different Ge concentrations by ΔE(eV) = 0.651(1 − x). The shape of the dependence of NCs bandgap on the diameter is well described by a power function 4.58/d1.25 for 2–4 nm diameter range, while for smaller diameters, there is a tendency to limit the bandgap to a finite value. By H-passivation of the NC surface, the effect of surface states near the band edges is excluded aiming to accurately determine the NC bandgap. The number of H atoms necessary to fully passivate the spherical GexSi1−x NC surface reaches the total number atoms of the Ge + Si core for smallest NCs and still remains about 25% from total number of atoms for bigger NC diameters of 4 nm. The findings are in line with existing theoretical and experimental published data on pure Ge NCs and allow the evaluation of the GeSi NCs behavior required by desired optical sensor applications for which there is a lack of DFT simulation data in literature.

scholarly journals Magnetic crystalline-symmetry-protected axion electrodynamics and field-tunable unpinned Dirac cones in EuIn2As2

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
S. X. M. Riberolles ◽  
T. V. Trevisan ◽  
B. Kuthanazhi ◽  
T. W. Heitmann ◽  
F. Ye ◽  
...  
Keyword(s):  
Density Functional ◽  
Surface States ◽  
Antiferromagnetic Order ◽  
Functional Theory ◽  
Magnetic Symmetry ◽  
Integer Quantum ◽  
Symmetry Protected ◽  
Topological Crystalline Insulator ◽  
Low Symmetry ◽  
Crystalline Symmetry

AbstractKnowledge of magnetic symmetry is vital for exploiting nontrivial surface states of magnetic topological materials. EuIn2As2 is an excellent example, as it is predicted to have collinear antiferromagnetic order where the magnetic moment direction determines either a topological-crystalline-insulator phase supporting axion electrodynamics or a higher-order-topological-insulator phase with chiral hinge states. Here, we use neutron diffraction, symmetry analysis, and density functional theory results to demonstrate that EuIn2As2 actually exhibits low-symmetry helical antiferromagnetic order which makes it a stoichiometric magnetic topological-crystalline axion insulator protected by the combination of a 180∘ rotation and time-reversal symmetries: $${C}_{2}\times {\mathcal{T}}={2}^{\prime}$$ C 2 × T = 2 ′ . Surfaces protected by $${2}^{\prime}$$ 2 ′ are expected to have an exotic gapless Dirac cone which is unpinned to specific crystal momenta. All other surfaces have gapped Dirac cones and exhibit half-integer quantum anomalous Hall conductivity. We predict that the direction of a modest applied magnetic field of μ0H ≈ 1 to 2 T can tune between gapless and gapped surface states.

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

scholarly journals Effect of Point Defects on Electronic Properties and Structure of Talc (001) Surface by First Principles

Minerals ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 69
Author(s):  
Xindi Ma ◽  
Huicong Du ◽  
Ping Lan ◽  
Jianhua Chen ◽  
Lihong Lan
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Surface States ◽  
State Density ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Impurity Atoms ◽  
Electron State Density ◽  
Calculation Results ◽  
Impurity Defects

The surface structure and electronic properties of Mg vacancy defects on talc (001) and impurity defects with Fe, Mn, Ni, Al, and Ca replacing Mg atoms were calculated by using density functional theory. The calculation results show that the order of impurity substitution energy is Mn < Ni < Al < Ca < Fe. This indicates that Fe impurity defects are most easily formed in talc crystals. The covalent bonding between Si atoms and reactive oxygen atoms adjacent to impurity atoms is weakened and the ionic property is enhanced. The addition of Fe, Mn, and Ni atoms makes the surface of talc change from an insulator to a semiconductor and enhances its electrical conductivity. The analysis of electron state density shows that surface states composed of impurity atoms 4S orbital appear near the Fermi level.

scholarly journals Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory

2020 ◽  
Author(s):  
Julian Geiger ◽  
Michiel Sprik ◽  
Matthias May
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Surface Chemistry ◽  
Density Functional ◽  
Surface States ◽  
Adsorbed Water ◽  
Intermediate Water ◽  
Functional Theory ◽  
Degree Of Dissociation ◽  
Transfer Processes

Titanium dioxide in the anatase configuration plays an increasingly important role for photo(electro)catalytic applications due to its superior electronic properties when compared to rutile. In aqueous environments, the surface chemistry and energetic band positions upon contact with water determine charge-transfer processes over solid--solid or solid--electrolyte interfaces. Here, we study the interaction of anatase (001) and (101) surfaces with water and the resulting energetic alignment by means of hybrid density functional theory. While the alignment of band positions favours charge-transfer processes between the two facets for the pristine surfaces, we find the magnitude of this underlying driving force to crucially depend on water coverage and degree of dissociation. It can be largely alleviated for intermediate water coverages. Surface states and their passivation by dissociatively adsorbed water play an important role here. Our results suggest that anatase band positions can be controlled over a range of almost one eV via its surface chemistry.

scholarly journals Mechanical Response of PbSSe, PbSTe Ternary and PbSnSTe Quaternary Alloys at High Pressure

2020 ◽  
Vol 8 (2) ◽  
pp. 29-33
Author(s):  
Mazin Sh. Othman
Keyword(s):  
High Pressure ◽  
Density Functional ◽  
Mechanical Response ◽  
Ternary Alloys ◽  
Published Data ◽  
Quaternary Alloys ◽  
Linear Elasticity Theory ◽  
Functional Theory ◽  
Lattice Matching ◽  
The Density Functional Theory

Property of the semiconductors under high pressure is investigated by the density functional theory and paralleled to the foretelling of the linear elasticity theory. In addition, ternary alloys of  PbSxSe1-x and  PbSxTe1-x lattice matching PbS substrate for x = 0.5 compositions are studied. Furthermore, quaternary alloys PbxSn1-xSyTe1-y lattice matching PbS substrate for x  and y = 0.5 compositions are studied. The six independent elastic parameters (Cij) are also calculated. Meanwhile, the results data are analyzed in high pressure. The mechanical response of all alloys to pressures 0, 50, and 100 kbar increases progress to decrease in (Cij) in separate rates. The rapprochement between the calculated results and the available published data for these alloys demonstrate that they had worthy accordance at zero pressure and the results at high pressure may be required as an acceptable reference.

DFT study of SmXO3 (X = Al and Co) for elastic, mechanical and optical properties

2018 ◽  
Vol 32 (32) ◽  
pp. 1850362 ◽  
Author(s):  
A. Afaq ◽  
Abu Bakar ◽  
Sajid Anwar ◽  
Waheed Anwar ◽  
Fazal-e-Aleem
Keyword(s):  
Optical Properties ◽  
Poisson’S Ratio ◽  
Density Functional ◽  
Structural Parameters ◽  
Poisson's Ratio ◽  
Published Data ◽  
Generalized Gradient ◽  
Elastic Parameters ◽  
Functional Theory ◽  
Anisotropic Factor

The first-principles study of cubic perovskites SmXO3 (X = Al and Co) for elastic, mechanical and optical properties is done in the framework of density functional theory (DFT). Optimized structural parameters are obtained first to find mechanical and optical properties of the materials. These obtained structural parameters are in accordance with the published data. The cubic elastic parameters C[Formula: see text], C[Formula: see text] and C[Formula: see text] are then calculated by using generalized gradient approximation (GGA) as an exchange correlation functional in Kohn–Sham equations. Poisson’s ratio, shear modulus, Young’s modulus and anisotropic factor are deduced from these elastic parameters. These compounds are found to be elastically anisotropic and SmAlO3 is brittle while SmCoO3 is ductile. Their covalent nature is also discussed by using Poisson’s ratio. In addition, optical properties like absorption coefficient, extinction coefficient, energy loss function, dielectric function, refractive index, reflectivity and optical conductivity are studied. This study predicts that SmAlO3 and SmCoO3 are suitable for optoelectronic devices.

First-principle study of SO2 adsorption on Fe/Co-doped vacancy defected single-walled (8, 0) carbon nanotubes in sensor applications

2019 ◽  
Vol 18 (05) ◽  
pp. 1950025 ◽  
Author(s):  
Meng Zhang ◽  
Guoqing Li ◽  
Xiaomin Lu ◽  
Qianru Zhang ◽  
Wei Li
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Energy Gap ◽  
Single Vacancy ◽  
Functional Theory ◽  
Sensor Applications ◽  
Co Doping ◽  
So2 Adsorption ◽  
Before And After ◽  
Co Doped

To explore the excellent sensor for detecting the pollution gas [Formula: see text], the adsorptions of [Formula: see text] molecule on the surfaces of Fe/Co-doped carbon nanotubes (CNTs) and single vacancy defected (8, 0) CNTs were investigated by using density functional theory (DFT). In addition, the adsorption energies, geometries, energy gaps and electronic structures were analyzed. The results showed that Fe/Co-doping and single-vacancy-defected can improve the adsorption and sensitiveness of CNTs toward [Formula: see text]. Considering the changes of energy gap before and after the [Formula: see text] molecule adsorbed on each modified CNTs and its adsorption strength, Fe-doped CNTs (Fe-CNTs) and Co-doped site-2 single-vacancy-defected CNTs performed better for detecting [Formula: see text] molecule. With the decreasing number of electrons of the doped atom (Fe, Co, Ni), the adsorption became more stable. The results of this paper are profound and meaningful for designing [Formula: see text] sensing devices.

Ab Initio Study of Clean and Hydrogen-Saturated Unreconstructed SiC{0001} Surfaces

2007 ◽  
Vol 556-557 ◽  
pp. 493-496 ◽  
Author(s):  
Alexander Mattausch ◽  
T. Dannecker ◽  
Oleg Pankratov
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Surface States ◽  
Correlation Effects ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Hubbard U ◽  
The Impact ◽  
Good Agreement

Using density functional theory, we investigate the 6H-SiC{0001} surfaces in the unreconstructed 1 × 1 and the H-passivated configuration. The strong correlation effects of the dangling bonds at the surface are treated by spin-polarised calculations including the Hubbard-U parameter. We find that the clean surfaces are semiconducting with surface states in good agreement with experimental data. The impact of the Hubbard-U is stronger on the C-terminated face. For the H-passivated surfaces we find resonances in the valence band. The antibonding C−H state is located in the upper part of the bandgap around the ¯􀀀-point.

Sign in / Sign up

Export Citation Format

Share Document