Exploration on electronic and optical properties of two-dimensional GaN-doped with Be, Mg, Zn

2020 ◽  
Vol 34 (20) ◽  
pp. 2050195
Author(s):  
Gang Li ◽  
Lei Liu ◽  
Jian Tian
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
First Principles ◽  
High Energy ◽  
Low Energy ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
Type Semiconductor ◽  
P Type

To explore the variation on p-type-doped two-dimensional GaN, we calculate electronic and optical properties of buckled two-dimensional GaN-doped with p-type doping elements including Be, Mg and Zn atom by using first-principles. The results indicate that doping process of two-dimensional GaN after Be is most easily compared with Mg- and Zn-doped models. Band of doped two-dimensional GaN moves toward high energy end and it becomes a p-type semiconductor from the results of band structure and density of states, which may be caused by orbitals hybridization from dopants. Band gap and work function of doped two-dimensional GaN are both declined, which is beneficial for escape of electrons. Analysis of optical properties shows that they are sensitive and adjustable in doped two-dimensional GaN. Doping of Be, Mg and Zn atoms would have an important effect on optical characteristics of two-dimensional GaN at low-energy region.

Electronic and optical properties of ZnSxSe1−x alloys

Open Physics ◽  
2009 ◽  
Vol 7 (2) ◽  
Author(s):  
Zhenbao Feng ◽  
Haiquan Hu ◽  
Shouxin Cui
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
Absorption Edge ◽  
First Principles ◽  
Semiconductor Alloys ◽  
Electronic And Optical Properties ◽  
Spectral Peaks ◽  
Good Agreement

AbstractA series of calculations from first principles have been carried out to study structural, electronic, and optical properties of ZnSxSe1−x alloys. Our results show that the lattice constant scales linearly with sulfur composition. The imaginary parts of the dielectric function are calculated, which are in good agreement with the experimental data. We have also interpreted the origin of the spectral peaks on the basis of band structure and density of states. Additionally, we find that no bowing effect in the absorption edge is observed, unlike other II-VI semiconductor alloys.

A first-principles study of the effects of different Al constituents on Ga1−xAlxN nanowires

2016 ◽  
Vol 30 (30) ◽  
pp. 1650217 ◽  
Author(s):  
Sihao Xia ◽  
Lei Liu ◽  
Yike Kong ◽  
Honggang Wang ◽  
Meishan Wang
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Plane Wave ◽  
First Principles ◽  
Formation Energy ◽  
High Energy ◽  
Dielectric Constants ◽  
Interesting Phenomenon ◽  
Densities Of States ◽  
Static Dielectric Constants

In order to investigate the influences of different Al constituents on Ga[Formula: see text]Al[Formula: see text]N nanowires, the formation energy, stability, band structure, densities of states and optical properties of Ga[Formula: see text]Al[Formula: see text]N nanowires with different Al constituents are calculated using first-principles plane-wave ultrasoft pseudopotential method. Results show that Ga[Formula: see text]Al[Formula: see text]N nanowires become more stable with increasing Al constituent. Bandgap of Ga[Formula: see text]Al[Formula: see text]N nanowires increases as the Al constituent increases but with a lower amplification compared with bulk Ga[Formula: see text]Al[Formula: see text]N. The peaks of static dielectric constants show a decreasing trend and move towards high-energy side as Al constituent increases. The absorption of Ga[Formula: see text]Al[Formula: see text]N nanowires shows an interesting phenomenon that it firstly increases and then decreases slightly as the Al constituent increases. Reflectivity of Ga[Formula: see text]Al[Formula: see text]N nanowires is much smaller than that of the bulk. The optical properties of Ga[Formula: see text]Al[Formula: see text]N nanowires show a blueshift effect as Al composition increases. According to these calculations, it is found that Ga[Formula: see text]Al[Formula: see text]N nanowires are appropriate to be applied into photoelectric detecting materials by adjusting the Al constituent of Ga[Formula: see text]Al[Formula: see text]N nanowires.

First-Principles Study of Electronic Structure and Optical Properties of V-Doped CrSi2

2015 ◽  
Vol 1104 ◽  
pp. 125-130 ◽  
Author(s):  
Fang Gui ◽  
Shi Yun Zhou ◽  
Wan Jun Yan ◽  
Chun Hong Zhang ◽  
Shao Bo Chen
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Density Of States ◽  
Density Functional ◽  
Partial Density ◽  
Optical Parameters ◽  
Total Density ◽  
Type Semiconductor ◽  
Refractive Index Increase ◽  
P Type

The electronic structure and optical properties of V-doped CrSi2 have been calculated by using the first-principle peudo-potential plane-wave method based on the density functional theory.The parameters and properties of structure were given and the theory data were offered to research the effect of V doping into CrSi2. The calculations of energy band structure, total density of states, partial density of states of V-doped CrSi2were analysed. Fermi level enters into valence band which makes the V-doped CrSi2to be p-type semiconductor that improves the electrical conductivity of material. Additionally, the optical parameters of V-doped CrSi2were also discussed. It was found that both static dielectric constant and static refractive index increase after doping.

scholarly journals First Principles Study on the Structural, Elastic, Electronic and Optical Properties of Cubic ‘Half-Heusler’ Alloy RuVAs Under Pressure

2020 ◽  
pp. 51-63 ◽  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Bulk Modulus ◽  
Band Gap ◽  
Elastic Constants ◽  
First Principles ◽  
Theoretical Data ◽  
Lattice Parameter ◽  
Electronic Band ◽  
Electronic And Optical Properties

The pressure effect (0 to 40 GPa) on the structural, elastic, electronic, and optical properties of half-metallic compound RuVAs has been investigated employing the DFT based on the first-principles method. The CASTEP computer code is used for this investigation. The calculated lattice parameter show slide deviation from the synthesized and other theoretical data. The normalized lattice parameter and volume are decreased with increasing pressure. The zero pressure elastic constants and also the pressure-dependent elastic constants are positive up to 40 GPa and satisfy the Born stability condition which ensured that the compound RuVAs is stable in nature. At zero pressure, the electronic band gap of 0.159 eV is observed from the band structure calculations which ensured the semimetallic nature of RuVAs. No band gap is observed in the electronic band structure at 40 GPa which indicates the occurrence of phase transition of compound RuVAs at this pressure. We have calculated the value of bulk modulus B, shear modulus G, Young’s modulus E, Pugh ratio B/G, Poisson’s ratio ν and anisotropy factor A of this compound by using the Voigt-Reuss-Hill (VRH) averaging scheme under pressure. The bulk modulus shows a linear response to pressure so that the hardness of this material is increased with increasing pressure. Furthermore, the optical properties such as reflectivity, absorptivity, conductivity, dielectric constant, refractive index, and loss function of RuVAs were evaluated and discussed under pressure up to 40 GPa.

scholarly journals First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO2

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nabil Beloufa ◽  
Youcef Chechab ◽  
Souad Louhibi-Fasla ◽  
Abbes Chahed ◽  
Samir Bekheira ◽  
...  
Keyword(s):  
Optical Properties ◽  
Near Infrared ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Level Shifts ◽  
Type Semiconductor ◽  
Direct Band ◽  
P Type ◽  
Theoretical Results ◽  
Good Agreement

Abstract We use FP-LAPW method to study structural, electronic, and optical properties of the pure and Y-doped SnO2. The results show that by Y doping of SnO2 the band gaps are broadened, and still direct at Γ-point. For pure SnO2 material, the obtained values of the direct band gap are 0.607 eV for GGA-PBE and 2.524 eV for GGATB-mBJ, respectively. This later is in good agreement with the experimental data and other theoretical results. The Fermi level shifts into the valence band and exhibits p-type semiconductor character owing mainly from the orbital 4d-Y. Additionally, the calculated optical properties reveal that all concentrations are characterized by low reflectivity and absorption via wavelength λ (nm) in the visible light and near-infrared (NIR) ranges, which leads to a redshift in the optical transparency.

Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

2021 ◽  
Author(s):  
Huabing Shu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optoelectronic Properties ◽  
The Novel ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability ◽  
Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

FIRST PRINCIPLES STUDY ON ELECTRONIC AND OPTICAL PROPERTIES OF Al-DOPED γ-Ge3N4

2012 ◽  
Vol 26 (32) ◽  
pp. 1250200 ◽  
Author(s):  
Y. C. DING ◽  
A. P. XIANG ◽  
X. H. ZHU ◽  
J. LUO ◽  
X. F. HU
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Dielectric Behavior ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Electronic And Optical Properties ◽  
Plane Wave Method ◽  
First Principles Study ◽  
Potential Applications ◽  
P Type

First principles study of the structural, electronic and optical properties of Al -doped γ- Ge 3 N 4 with different concentration has been reported using the pseudo-potential plane wave method within the generalized gradient approximation (GGA). The binding energy and the formation energy suggest that Aluminum (Al) impurities prefer to substitute Ge at octahedral sites. Different doping concentrations are considered and the corresponding density of states (DOS) are analyzed. Calculated DOS indicates that there are holes in the top of the valance band after doping, meaning a p-type doping. We study the complex dielectric function, the absorption coefficient, and the electron energy loss spectra. It is demonstrated that for the low Al concentration, the material exhibits the dielectric behavior and for the high Al concentration, the material has possibilities to exhibit some metallic behavior. The γ- Ge 3 N 4 doped with Al has a much higher static dielectric constant than undoped γ- Ge 3 N 4, implying its potential applications in electronics and optics.

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