Determination of possible configurations for Li0.5CoO2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)

2018 ◽  
Vol 20 (41) ◽  
pp. 26405-26413 ◽  
Author(s):  
Woo Gyu Han ◽  
Woon Bae Park ◽  
Satendra Pal Singh ◽  
Myoungho Pyo ◽  
Kee-Sun Sohn
Keyword(s):  
Genetic Algorithm ◽  
Dft Calculations ◽  
Redox Potential ◽  
Band Gap ◽  
Magnetic Moment ◽  
Band Gap Energy ◽  
Li Ion Battery ◽  
Gap Energy ◽  
Li Ion

A plausible configuration for Li0.5CoO2 was pinpointed using NSGA-III-assisted DFT calculations involving redox potential, band gap energy and magnetic moment.

Precise Determination of the Direct–Indirect Band Gap Energy Crossover Composition in AlxGa1-xAs

2013 ◽  
Vol 6 (7) ◽  
pp. 071201 ◽  
Author(s):  
Daniel A. Beaton ◽  
Kirstin Alberi ◽  
Brian Fluegel ◽  
Angelo Mascarenhas ◽  
John L. Reno
Keyword(s):  
Band Gap ◽  
Band Gap Energy ◽  
Precise Determination ◽  
Gap Energy ◽  
Indirect Band Gap

Determination of Optical Band Gap Energy of Wurtzite ZnO: Ce Nanocrystallites

2015 ◽  
Vol 5 (2) ◽  
pp. 146-154 ◽  
Author(s):  
George Varughese ◽  
P. Jithin ◽  
K. Usha
Keyword(s):  
Band Gap ◽  
Optical Band Gap ◽  
Band Gap Energy ◽  
Gap Energy

scholarly journals Determination of the direct band-gap energy of InAlAs matched to InP by photoluminescence excitation spectroscopy

1997 ◽  
Vol 81 (10) ◽  
pp. 6916-6920 ◽  
Author(s):  
P. Roura ◽  
M. López-de Miguel ◽  
A. Cornet ◽  
J. R. Morante
Keyword(s):  
Band Gap ◽  
Band Gap Energy ◽  
Photoluminescence Excitation ◽  
Direct Band Gap ◽  
Gap Energy ◽  
Direct Band

scholarly journals Automated method for the determination of the band gap energy of pure and mixed powder samples using diffuse reflectance spectroscopy

Heliyon ◽  
2019 ◽  
Vol 5 (4) ◽  
pp. e01505 ◽  
Author(s):  
A. Escobedo-Morales ◽  
I.I. Ruiz-López ◽  
M.deL. Ruiz-Peralta ◽  
L. Tepech-Carrillo ◽  
M. Sánchez-Cantú ◽  
...  
Keyword(s):  
Band Gap ◽  
Diffuse Reflectance ◽  
Diffuse Reflectance Spectroscopy ◽  
Reflectance Spectroscopy ◽  
Band Gap Energy ◽  
Mixed Powder ◽  
Gap Energy ◽  
Automated Method ◽  
Powder Samples

Determination of Band Gap Energy of Semiconductor in Homojunction Structure Devices by Using Customized Microcontroller Based Apparatus

2014 ◽  
Vol 896 ◽  
pp. 633-637 ◽  
Author(s):  
Kuwat Triyana ◽  
Surya Ramadhan ◽  
Aji Muhammad Iqbal Barata ◽  
Chotimah ◽  
Sabarman Harsojo
Keyword(s):  
Band Gap ◽  
Pid Controller ◽  
Forward Bias ◽  
Band Gap Energy ◽  
Proportional Integral Derivative ◽  
Gap Energy ◽  
Forward Bias Voltage ◽  
Current Voltage ◽  
Thermos Flask

We have successfully developed a customized apparatus based on microcontroller for simple band gap energy (Eg) measurement of semiconductors in homojunction structure devices. The apparatus consisted of a data acquisition system based on microcontroller AVR ATMega 128 and a thermos flask equipped with temperature controller. It permits recording of current-voltage (I-V) and temperature and subsequently sends data to a computer to enable the computer processing of such data. For samples under tested, we used two types of commercial diode, i.e. Silicon (1N4007) and Germanium (1N60). In this measurement, the voltage across the resistor was used to calculate the current while the voltage across the diode gave the forward bias voltage. The temperature of diode was varied from 5°C to 80°C. During each I-V measurement, the temperature of diode was maintained to be constant by employing a proportional-integral-derivative (PID) controller to the heater. Furthermore, by varying the temperature of diode, we could extract the saturation currents under reverse bias across the diode of each I-V measurement. For the two types of diode, it is found that the Eg of silicon is 1.13 ± 0.03 eV, while that of germanium is 0.71 ± 0.03 eV. This result is closed to the Eg value of each diode indicated in the respective datasheet. Therefore, it suggests for applying this apparatus for measuring Eg of semiconductor in most homojunction structure devices.

Determination of the Temperature Dependence of the Band Gap Energy of Semiconductors from Transmission Spectra

2012 ◽  
Vol 41 (10) ◽  
pp. 2857-2866 ◽  
Author(s):  
Jean Wei ◽  
Joel M. Murray ◽  
Jacob Barnes ◽  
Leonel P. Gonzalez ◽  
Shekhar Guha
Keyword(s):  
Temperature Dependence ◽  
Band Gap ◽  
Band Gap Energy ◽  
Transmission Spectra ◽  
Gap Energy

Tight-Binding Calculation of the Electronic Structure of Semiconductor Nanocrystals

1992 ◽  
Vol 272 ◽  
Author(s):  
P. E. Lippens ◽  
M. Lannoo
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Band Gap ◽  
Density Of States ◽  
Semiconductor Nanocrystals ◽  
Tight Binding ◽  
Band Gap Energy ◽  
Tight Binding Approximation ◽  
Gap Energy

ABSTRACTWe show that an empirical tight-binding approximation can be used for the determination of some electronic properties of semiconductor nanocrystals. Two different calculations based on this approximation are presented. The first calculation concerns the band-gap energy and the second one the density of states. The results are given for different II-VI compounds and compared to available experimental data.

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