scholarly journals First Principles Study on Electronic Structure and Optical Properties of PMMA Doped InSb–Mn Alloy Polymer Matrix Composite

2022 ◽  
Vol 2022 ◽  
pp. 1-6
Author(s):  
Dhanabalakrishnan Kovilpalayam Palaniswamy ◽  
Pandiyan Arumugan ◽  
Ravindiran Munusami ◽  
A Chinnasamy ◽  
S. Madhu ◽  
...  

InSb the group III-V semiconductor with narrow band gap is combined with Mn in various concentrations and that InSb–Mn alloy is doped with poly methyl methacrylate (PMMA). The optical properties and electronic structure of ternary InSb–Mn alloy with PMMA are investigated by first principles calculations using the DFT method. Varying Mn concentrations play an important role in the improvement of the absorption coefficient and optical conductivity. It is observed that the band gap of InSb–Mn: PMMA decreases monotonously with the increase in Mn concentration. Optical properties of InSb–Mn: PMMA, such as the optical absorption coefficient and optical conductivity, are greater than those of pure InSb. InSb–Mn: PMMA alloy is doped with PMMA polymer in order to make a thin film as PMMA is a transparent thermoplastic polymer. These results suggest a promising application of InSb–Mn: PMMA thin film in optoelectronics when the InSb doping is 24% with improved conductivity when compared with other doping ratios. This states the optimum doping ratio and the major finding in the carried out research based on modelling and simulation.

2013 ◽  
Vol 373-375 ◽  
pp. 1965-1969
Author(s):  
Kun Nan Qin ◽  
Ling Zhi Zhao ◽  
Yong Mei Liu ◽  
Fang Fang Li ◽  
Chao Yang Cui

The electronic structure and optical properties of Cu-doped SnS2with Sn-substituted content of 0, 12.5 and 37.5 at.% were successfully calculated by the first principles plane-wave pseudopotentials based on the density functional theory. It is found that the intermediate belts appear near the Fermi level and the energy band gap becomes narrower after the doping of the Cu atoms. The absorption peaks show a remarkable redshift and the absorption region broadens relatively after introducing acceptor impurity level. When Sn atoms of 37.5 at% were substituted by Cu, the optical absorption coefficient is significantly improved in the frequency range below 5.58 eV and over 8.13 eV.


2016 ◽  
Vol 30 (10) ◽  
pp. 1650139
Author(s):  
Kai Liang ◽  
Hui Zhao

First-principles calculations of ternary Sr2ZnN2 compound using density-functional theory (DFT) method within the generalized gradient approximation (GGA) has been performed. Based on the optimized structural parameter, the electronic properties and optical properties have been researched. The calculated lattice constants are in agreement with the experimental and theoretical results. The electronic structure have been investigated throughout the calculated band structure and density of states (DOS). It shows that this compound belongs to the semiconductors with a band gap of about 0.775[Formula: see text]eV. Furthermore, in order to clarify the optical transition of this material, the optical properties such as dielectric function, absorption coefficient, reflectivity, refractive index and energy-loss function at different pressures of 0, 10 and 20[Formula: see text]GPa in the energy range 0–20[Formula: see text]eV were performed and discussed. It shows that Sr2ZnN2 is a strong anisotropy material and the imaginary part of dielectric function shifts to higher energy region as the pressure increases. The square of calculated static refractive index is equal to static dielectric function, which corresponds to the theory formula. In conclusion, pressure is a effective method to change the electronic structure and optical properties.


2012 ◽  
Vol 512-515 ◽  
pp. 23-29
Author(s):  
Fu Cheng Wan ◽  
Wen Jiang Lu ◽  
Fu Ling Tang ◽  
Yu Dong Feng ◽  
Zhi Min Wang ◽  
...  

Based on density functional theory (DFT) within the framework of the generalized gradient approximation method, we have studied the Cd1-xZnxS sphalerite crystal structure and optical properties. We calculated electronic and optical properties of Cd1-xZnxS at the doping concentration x = 0, 0.25, 0.50, 0.75, 1.0. Optical properties (reflectivity, absorption coefficient, refractive index, dielectric function) and the electrical properties (band structure, electron density, etc.) are obtained including Zn-doing effects on the crystal structure, optical properties and electrical properties. With the increase of doping concentration x, the lattice parameter reduces from 0.5910 nm to 0.5409 nm; as a direct wide band gap semiconductor, its band gap increased from 1.15 to 2.22. Optical absorption coefficient increases with the increase of doping concentration, but the rate of increase is relatively small.


2009 ◽  
Vol 2009 ◽  
pp. 1-22 ◽  
Author(s):  
Xiliang Nie ◽  
Shuping Zhuo ◽  
Gloria Maeng ◽  
Karl Sohlberg

This paper reviews recent investigations of the influence of dopants on the optical properties ofTiO2polymorphs. The common undoped polymorphs ofTiO2are discussed and compared. The results of recent doping efforts are tabulated, and discussed in the context of doping by elements of the same chemical group. Dopant effects on the band gap and photocatalytic activity are interpreted with reference to a simple qualitative picture of theTiO2electronic structure, which is supported with first-principles calculations.


2015 ◽  
Vol 1107 ◽  
pp. 520-525
Author(s):  
Fouziah Md.Yassin ◽  
Saturi Baco ◽  
Noraini Abdullah

Tin Oxide (SnO2) thin film is one of the important transparent conducting oxides (TCOs) due to its electrical and optical transparency in visible light spectrum. This study presents the best model in estimating optical properties of tin oxide thin film which is performed using the absorption coefficient of the film. The annealing temperature is at 473 K prepared by radio frequency sputtering technique. Twelve multiple regression (MR) models with interactions are generated from three independent variables (transmission spectra, energy band gap and the wavelength of light). They are developed from data sets of 50. The best model M8.0.0 is chosen from the 6 selected models based on the Eight Selection Criterion (8SC). Best model will have the majority criteria with the least value. Factors affect the absorption coefficient are found to be X1(transmission spectra), X2(energy band gap) and X1X2(interaction between transmission spectra and energy band gap).


2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Muhammad Faizan ◽  
K. C. Bhamu ◽  
Ghulam Murtaza ◽  
Xin He ◽  
Neeraj Kulhari ◽  
...  

AbstractThe highly successful PBE functional and the modified Becke–Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb2PdBr6 and Cs2PtI6, exhibit band gaps within the optimal range of 0.9–1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.


2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  

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