Optical Properties of in-Doped Wurtzite ZnO Based on First-Principle

In-doped ZnO thin film has been found as one of the most promising materials in the optoelectronics, but its optical properties are rarely reported. We calculated optical band gaps and optical properties of Zn1-xInxO with different In doping by using first-principle. The results reveal that the lattice constants of Zn1-xInxO increase linearly with the doping increasing and Zn1-xInxO (x=0.125, x=0.25) crystal comes to be degenerate semiconductor with band gap reduced. The imaginary part of dielectric function has an increasing trend and the absorption capacity significantly increases in ultraviolet (UV) range after doping. Also there is an obvious red-shift in the absorption spectrum. The reflectivity and energy loss spectrum were investigated, too. The results can provide a theoretical reference for finding appropriate UV protective material.

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DFT investigations on electronic and optical properties of (In, N, In–N) doped graphene

Modern Physics Letters B ◽

10.1142/s0217984921503462 ◽

2021 ◽

pp. 2150346

Author(s):

Wenchao Zhang ◽

Feng Guan ◽

Kuo Zhao ◽

Min Jiang ◽

Xunjun He ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structures ◽

Low Frequency ◽

First Principle ◽

Electronic And Optical Properties ◽

In Doping ◽

N Doping ◽

Doped Graphene ◽

The Difference ◽

Peak Value

The satisfactory performances of electronic structures, electronic and optical properties based on pure graphene and different components graphene of doping N, doping In and doping N–In were acquired by First-principle calculations. The pure graphene is an excellent semiconductor material with the zero gap. However, when graphene is doped with N, In and N–In, the gaps of energy will be opened. In the results of three different doping, the gap values of N, In and N–In are 0.2, 0.37 and 0.51 eV, respectively. In N-doped graphene, as the electrons leave the carbon, electrons are trapped by the nitrogen. On the contrary, electrons leave the indium atom and are picked up by the carbon for the In-doped graphene. When graphene is doped with N–In, more electrons (0.61 e) will be lost to nitrogen atoms compared with N-doped graphene (0.27 e) and more electrons (1.97 e) will be obtained to indium atoms compared with In-doped graphene (1.93 eV). After N, In, N–In doping, the overall strength of graphene absorption peaks will be weakened, which is more obvious for low-frequency peaks of graphene-doped with N and In. Pure graphene and N–In-doped graphene have similar absorption curves, but the difference between them is that the peak value of low-frequency absorption peak of N–In-doped graphene will be decreased compared with pure graphene. It is a satisfactory result to fully demonstrate that the band gap of graphene-doped system can be better regulated by the addition of nitrogen and indium atoms.

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Optical Investigation of PVA/PbTiO3 Composite for UV-Protective Approach Applications

Engineering Proceedings ◽

10.3390/asec2021-11172 ◽

2021 ◽

Vol 11 (1) ◽

pp. 4

Author(s):

Asmaa. S. El-Deeb ◽

Marwa. M. Abdel Kader ◽

Gamal. M. Nasr ◽

Mona. A. Ahmed ◽

Eman O. Taha

Keyword(s):

Optical Properties ◽

Band Gap Energy ◽

Absorption Capacity ◽

Attenuated Total Reflection ◽

Poly Vinyl Alcohol ◽

Ir Absorption ◽

Optical Investigation ◽

Casting Method ◽

Protective Material ◽

Internal States

Samples of a new-fangled polymer of poly (Vinyl Alcohol) (PVA) doped with various concentrations of Lead (II) Titanate (PbTiO3, PT) were prepared using the casting method. The prepared samples were identified by Attenuated Total Reflection–Fourier Transform Infrared (ATR-FTIR). Peaks characteristic of PVA at 3280, 2917, 1690, 1425, 1324, 1081, and 839 cm−1 appeared; a peak indicating the presence of PbTiO3 also appeared at 713 cm−1. The interaction between PVA and PbTiO3 was confirmed by observing the change in IR absorption intensity. Optical properties in the UV-Vis range were investigated using an Ultraviolet Visible technique (UV-Vis). An enhancement in absorption capacity by the increasing PbTiO3 concentration was observed. Optical properties such as band gap energy, Urbach energy, and extinction coefficient indicate that addition of PbTiO3 into the PVA polymer induced variance in internal states by increasing the ratio of PbTiO3. Obtaining a UV-protective material derived from a PVA/PbTiO3 composite is the aim of this paper.

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The mechanical, optoelectronic and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys

International Journal of Modern Physics B ◽

10.1142/s0217979217501703 ◽

2017 ◽

Vol 31 (23) ◽

pp. 1750170 ◽

Cited By ~ 4

Author(s):

Farida Hamioud ◽

A. A. Mubarak

Keyword(s):

Optical Properties ◽

Thermoelectric Properties ◽

Solar Heating ◽

Charge Carriers ◽

Standard Enthalpy Of Formation ◽

First Principle ◽

Shear Moduli ◽

Text Type ◽

Lattice Constants ◽

First Principle Calculations

First-principle calculations are performed using DFT as implemented in Wien2k code to compute the mechanical, electronic, optical and thermoelectric properties of NiYSn (Y = Zr and Hf) alloys. The computed lattice constants, bulk modulus and cohesive energy of these alloys at 0 K and 0 GPa are performed. NiZrSn and NiHfSn are found to be anisotropic and elastically stable. Furthermore, both alloys are confirmed to be thermodynamically stable by the calculated values of the standard enthalpy of formation. The Young’s and shear moduli values show that NiZrSn seems to be stiffer than NiHfSn. The optical properties are performed using the dielectric function. Some beneficial optoelectronic applications are found as exposed in the optical spectra. Moreover, the alloys are classified as good insulators for solar heating. The thermoelectric properties as a function of temperature are computed utilizing BoltzTrap code. The major charge carriers are found to be electrons and the alloys are classified as [Formula: see text]-type doping alloys.

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First-principle study of sulfur vacancy and O2 adsorption on the electronic and optical properties of ferroelectric CuInP2S6 monolayer

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/ab87d0 ◽

2020 ◽

Vol 32 (33) ◽

pp. 335001

Author(s):

Zhizheng Sun ◽

Hongfei Huang ◽

Wei Xun ◽

Shanjin Shi ◽

Xiang Hao ◽

...

Keyword(s):

Optical Properties ◽

First Principle ◽

Sulfur Vacancy ◽

Electronic And Optical Properties ◽

O2 Adsorption

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The pressure effect on stability, electronic and optical properties of fluorine passivated graphene (CF)n: A first-principle study

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115163 ◽

2021 ◽

Vol 269 ◽

pp. 115163

Author(s):

R. Santosh ◽

V. Kumar

Keyword(s):

Optical Properties ◽

Pressure Effect ◽

First Principle ◽

Electronic And Optical Properties

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Electronic and optical properties of O-doped porous boron nitride: A first principle study

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2021.122139 ◽

2021 ◽

Vol 299 ◽

pp. 122139

Author(s):

Yan Liu ◽

Lanlan Li ◽

Qiaoling Li ◽

Xinghua Zhang ◽

Zunming Lu ◽

...

Keyword(s):

Optical Properties ◽

Boron Nitride ◽

First Principle ◽

Electronic And Optical Properties

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Excitonic effects in the optical spectra of Li2SiO3 compound

Scientific Reports ◽

10.1038/s41598-021-87269-w ◽

2021 ◽

Vol 11 (1) ◽

Author(s):

Nguyen Thi Han ◽

Vo Khuong Dien ◽

Ming-Fa Lin

Keyword(s):

Optical Properties ◽

State Of The Art ◽

Plasmon Mode ◽

First Principle ◽

Response Behavior ◽

Electronic And Optical Properties ◽

Physical Chemical ◽

Excitonic Effects ◽

Energy Loss Functions ◽

Excitonic Effect

AbstractLi2SiO3 compound exhibits unique electronic and optical properties. The state-of-the-art analyses, which based on first-principle calculations, have successfully confirmed the concise physical/chemical picture and the orbital bonding in Li–O and Si–O bonds. Especially, the unusual optical response behavior includes a large red shift of the onset frequency due to the extremely strong excitonic effect, the polarization of optical properties along three-directions, various optical excitations structures and the most prominent plasmon mode in terms of the dielectric functions, energy loss functions, absorption coefficients and reflectance spectra. The close connections of electronic and optical properties can identify a specific orbital hybridization for each distinct excitation channel. The presented theoretical framework will be fully comprehending the diverse phenomena and widen the potential application of other emerging materials.

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