scholarly journals The Electronic and Optical Properties of InSe-GeTe Heterobilayer via Applying Biaxial Strain

Nanomaterials ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 1705 ◽  
Author(s):  
Guofeng Yang ◽  
Rui Sun ◽  
Yan Gu ◽  
Feng Xie ◽  
Yu Ding ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Band Alignment ◽  
The Novel ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Small Lattice ◽  
Indirect Band Gap

A comprehensive insight into the electronic and optical properties of small-lattice-mismatched InSe-GeTe heterobilayer (HBL) is performed based on the density functional theory (DFT) with van der Waals corrections from first-principles perspective. The optimization of most stable geometric stacking mode for the InSe-GeTe HBL is demonstrated. In addition, it is found that the InSe-GeTe HBL forms a type-II heterostructure of staggered-gap band alignment, resulting in an indirect band gap of 0.78 eV, which could be employed as a separator for electron-hole pairs. Moreover, the influence of biaxial strain on the electronic and optical properties of the InSe-GeTe HBL are systematically explored by calculating the band structures, density of states (PDOS), electron density differences, and optical absorption spectra of InSe-GeTe HBL under compressive and tensile biaxial strains. The results indicate that the electronic structures and optical performance of InSe-GeTe HBL could be modulated by changing the biaxial strain conveniently. Our findings provide new opportunities for the novel InSe-GeTe HBL to be applied in the electronic and optoelectronic fields.

Effects of Si Doping on the Structural, Electronic and Optical Properties of Barium Chalcogenide BaS: A First-Principles Study

SPIN ◽  
2020 ◽  
Vol 10 (02) ◽  
pp. 2050014
Author(s):  
H. Absike ◽  
H. Labrim ◽  
B. Hartiti ◽  
H. Ez-Zahraouy
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Original Structure ◽  
Functional Theory ◽  
Electron Charge Density ◽  
Electronic And Optical Properties ◽  
Charge Densities ◽  
The Density Functional Theory ◽  
Si Doped

In this work, the structural, electronic and optical properties of Si-doped barium chalcogenide [barium sulfide (BaS)] with different Si concentrations ([Formula: see text]) are investigated by the first-principles calculations based on the density functional theory (DFT). The band structures, charge densities and complex dielectric functions of the pure as well as Si-doped BaS were presented and analyzed in detail using TB-mBJ approach by WIEN2k package. It is found that silicon concentration can control the bandgap by reducing it to values around 1.4[Formula: see text]eV and 1.6[Formula: see text]eV for 12.5% and 6.25% of Si-doped BaS, respectively. The electron charge density indicates the ionic bonding between silicon and sulfur atoms due to the high electronegativity between them. In fact, the results show that the absorption peaks of Si-doped BaS are enhanced compared with pure BaS. These results suggest that the Ba[Formula: see text]SixS original structure displays excellent physical properties thereby revealing that it is a promising material in advanced optoelectronic and solar cell applications.

The elastic, electronic and optical properties of RbCaX3 (X = F, Cl) compounds

2014 ◽  
Vol 28 (28) ◽  
pp. 1450192 ◽  
Author(s):  
A. A. Mubarak
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Optical Spectra ◽  
Full Potential ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Cauchy Pressure ◽  
The Density Functional Theory ◽  
Indirect Band Gap ◽  
Index Ratio

The structural, elastic, chemical bonding, electronic and optical properties of the cubic perovskites RbCaX 3 ( X = F , Cl ) compounds are obtained by the full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory. The calculated lattice constants and bulk moduli within GGA agree with previous calculations. It is found that the bulk modulus decreases as the lattice constant increases when traversing from F to Cl in RbCaX 3. Both compounds are found to be elastically stable and anisotropy from the analysis of elastic constants. The analysis of Poisson's ratio, Cauchy pressure and Pugh's index ratio indicate that the RbCaF 3 is brittle compound while the RbCaCl 3 is ductile compound. The Debye temperature for the RbCaX 3 compound evaluates from the average sound velocity. Both compounds are found to have the indirect band-gap ( M -Γ) from calculating the band structure. The bonding nature of RbCaX 3 compounds is ionic with a minute covalent bonding. The optical properties are calculated for radiation up to 30 eV. The main peaks of the optical spectra are discussed in terms of the calculated electronic structure. A beneficial optoelectronic and optics technology is predicted from optical spectra.

scholarly journals Electronic and optical properties of Ba(1-x)Ca(x) TiO3 and Ba(1-x)Sr(x)TiO3

2018 ◽  
Vol 3 (1) ◽  
Author(s):  
A. Belaaraj ◽  
O. Tahiri ◽  
S. Kassou ◽  
R. El Mrabet
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Low Energy ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Densities Of States ◽  
Indirect Band Gap

The effect of Ca and Sr-doping on the structural electronic and optical properties of the cubic Ba1-xCaxTiO3 and Ba1-xSrxTiO3 (x=0.4, 0.6) mixed crystals was investigated using first-principles calculations based on density functional theory (DFT). The calculated band structures based on the optimized geometry of the cell for the solid solutions show an indirect band gap character at M-points, with low energy dispersion along height symmetry directions in the Brillouin zone. The band gaps increase with Ca and Sr concentrations. The total and partial densities of states were analyzed to examine the contribution of different orbitals to the maximum of valence band and the minimum of the conduction band. The optical properties such as reflectivity, energy loss, refractive index and extinction coefficient were studied. #DFT_calculations #band_gap #density_of_states #optical_properties

scholarly journals Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
D.P. Xiong ◽  
S.L. Zhou ◽  
M. He ◽  
Q. Wang ◽  
W. Zhang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Lattice Constants ◽  
Maximum Value ◽  
Formation Enthalpies ◽  
The Density Functional Theory ◽  
Hubbard U ◽  
Theoretical Results

Abstract The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for O 2p and UZn;d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For BexZn1−x O alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for BexZn1−x O alloys with the incident photon energy ranging from 0 eV to 30 eV.

First-generation antipsychotic haloperidol: optical absorption measurement and structural, electronic, and optical properties of its anhydrous monoclinic crystal by first-principle approaches

2018 ◽  
Vol 42 (16) ◽  
pp. 13629-13640 ◽  
Author(s):  
Geancarlo Zanatta ◽  
Mauricélio Bezerra da Silva ◽  
José J. A. da Silva ◽  
Regina C. R. dos Santos ◽  
Francisco A. M. Sales ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
First Generation ◽  
First Principle ◽  
Monoclinic Crystal ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Optical Absorption Measurement ◽  
The Density Functional Theory ◽  
P Application

Application of the Density Functional Theory for the structural, electronic and optical properties of haloperidol crystal.

scholarly journals Stable GaSe-Like Phosphorus Carbide Monolayer with Tunable Electronic and Optical Properties from Ab Initio Calculations

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 1937 ◽  
Author(s):  
Xiaolin Cai ◽  
Zhili Zhu ◽  
Weiyang Yu ◽  
Chunyao Niu ◽  
Jianjun Wang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Electronic Structures ◽  
Density Functional ◽  
Promising Candidate ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Direct Band Gap ◽  
Direct Band ◽  
Indirect Band Gap

On the basis of density functional theory (DFT) calculations, we propose a stable two-dimensional (2D) monolayer phosphorus carbide (PC) with a GaSe-like structure, which has intriguing electronic and optical properties. Our calculated results show that this 2D monolayer structure is more stable than the other allotropes predicted by Tománek et al. [Nano Lett., 2016, 16, 3247–3252]. More importantly, this structure exhibits superb optical absorption, which can be mainly attributed to its direct band gap of 2.65 eV. The band edge alignments indicate that the 2D PC monolayer structure can be a promising candidate for photocatalytic water splitting. Furthermore, we found that strain is an effective method used to tune the electronic structures varying from direct to indirect band-gap semiconductor or even to metal. In addition, the introduction of one carbon vacancy in such a 2D PC structure can induce a magnetic moment of 1.22 µB. Our findings add a new member to the 2D material family and provide a promising candidate for optoelectronic devices in the future.

Electronic and Optical Properties of the Zn and Mg Doped AlN

2010 ◽  
Vol 663-665 ◽  
pp. 195-198 ◽  
Author(s):  
Xue Mei Cai ◽  
Yuan Luo
Keyword(s):  
Optical Properties ◽  
Imaginary Part ◽  
Density Functional ◽  
Absorption Peak ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Pseudo Potential ◽  
Mg Doped

The electronic and optical properties of hexagonal wurtzite AlN doped with Zn and Mg are studied based on the density functional theory. The density of states, dielectric function and absorption spectra are calculated using plane-wave ultrasoft pseudo-potential and the generalized gradient approximation (GGA). The absorption peaks are found during 0-13 eV and 43-48 eV in Mg doped AlN, while in Zn doped AlN, only during 0-15eV. The absorption peak about 43-48 eV found in Mg doped AlN is due to the transition of the deep 2p energy level in Mg to conduction band. The first peak of the dielectric imaginary part is related to the transition of the doped atoms. The peak of the dielectric imaginary part and absorption peak appears about 8 eV is due to the transition of N 2p to Al 3p state. Results show that the electronic and the optical properties of hexagonal wurtzite AlN are directly related to the electronic structure of the impurities in the crystal.

Effects of dangling bonds and diameter on the electronic and optical properties of InAs nanowires

RSC Advances ◽  
2015 ◽  
Vol 5 (30) ◽  
pp. 23320-23325 ◽  
Author(s):  
E. Gordanian ◽  
S. Jalali-Asadabadi ◽  
Iftikhar Ahmad ◽  
S. Rahimi ◽  
M. Yazdani-Kachoei
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Properties ◽  
Density Functional ◽  
Dangling Bonds ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
The Density Functional Theory ◽  
Inas Nanowires

In this article we explore the effects of dangling bonds and diameter on the electronic properties of the wurtzite InAs nanowires (NWs) using the density functional theory.

Sign in / Sign up

Export Citation Format

Share Document