From density functional theory to machine learning predictive models for electrical properties of spinel oxides by Yuval Elbaz, Maytal Caspary Toroker

“…The relatively small database used in this study allowed for accurate predictions of band gap and conductivity. By altering the composition of spinel oxides, the model was able to predict high conductivity for spinels with high nickel content and to match experimental trends for manganese cobalt spinels. …”
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Doping Induced Structural Stability and Electronic Properties of GaN Nanotubes by Anurag Srivastava, Mohammad Irfan Khan, Neha Tyagi, Purnima Swaroop Khare

“…The present paper discusses the effect of manganese doping on the structural stability and electronic band gap of chiral (2, 1), armchair (3, 3), and zigzag ((6, 0) and (10, 0)) single walled GaN nanotube by using density functional theory based Atomistix Toolkit (ATK) Virtual NanoLab (VNL). …”
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Effect of Vacancy Defects on the Electronic Structure and Optical Properties of GaN by Lili Cai, Cuiju Feng

“…The results show that the band gap increases in GaN with vacancy defects. Crystal parameters decrease in GaN with nitrogen vacancy (GaN:VN) and increase in GaN with gallium vacancy (GaN:VGa). …”
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Preparation and Electronic Property Investigation of Zinc(II)-Schiff Base Complexes in the Confined Space by Peng Shang, Lei Zhang

“…The marked shift of the absorption onset was associated with a band-gap reduction between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). …”
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Phase transitions, Dirac and Weyl semimetal states in Mn1−x Ge x Bi2Te4 by A. M. Shikin, N. L. Zaitsev, T. P. Estyunina, D. A. Estyunin, A. G. Rybkin, D. A. Glazkova, I. I. Klimovskikh, A. V. Eryzhenkov, K. A. Kokh, V. A. Golyashov, O. E. Tereshchenko, S. Ideta, Y. Miyai, Y. Kumar, T. Iwata, T. Kosa, K. Kuroda, K. Shimada, A. V. Tarasov

“…It was shown that when Ge concentration increases, the bulk band gap decreases and reaches zero plateau in the concentration range of 45–60% while trivial surface states (TrSS) are present and exhibit an energy splitting of 100 and 70 meV in different types of measurements. …”
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The optoelectronic properties of boron nitride nanotubes of armchair (7, 7) and zigzag (12, 0) types: A theoretical study by El Ouardi Oumaima, Boutahir Mourad, Fakrach Brahim, Chadli Hassan

“…The analysis shows that SWBNNTs exhibit electronic characteristics with a density of states and an electronic band gap around 4 eV. Regarding optical properties, the calculations reveal key features such as absorption, reflection, and dielectric constant, with a notably strong absorption peak in the ultraviolet region. …”
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The Simplest Way to Iodine-Doped Anatase for Photocatalysts Activated by Visible Light by Václav Štengl, Tomáš Matys Grygar

“…All prepared samples have a red-shifted band-gap transition, well crystalline anatase structure, and porous particles with a 100–200 m2 g−1 specific surface area. …”
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Electronic Origin of Defect States in Fe-Doped LiNbO3 Ferroelectrics by Yuji Noguchi, Ryotaro Inoue, Masaru Miyayama

“…The a state of Fe2+Li provides the highest electron-occupied defect state in the middle of the band gap. A reduction treatment of Fe-LN is expected to increase the concentration of Fe2+ and therefore to enhance the PV effect under visible light illumination.…”
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Optical Properties of Erbium Zinc Tellurite Glass System by Sidek Hj. Abdul Aziz, R. El-Mallawany, Siti Shawaliza Badaron, Halimah Mohamed Kamari, Khamirul Amin Matori

“…UV-VIS absorption spectra in the wavelength range of 400–800 nm at room temperature has been measured. The band gap for every composition has been calculated. …”
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Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells by Umer Mehmood, Ibnelwaleed A. Hussein, Khalil Harrabi, Shakeel Ahmed

“…Simulated absorption spectrum, HOMO, LUMO, and band gap values of N3 were compared with the experimental values. …”
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Ab Initio Density Functional Theory Investigation of the Interaction between Carbon Nanotubes and Water Molecules during Water Desalination Process by Loay A. Elalfy, Walid M. I. Hassan, Wael N. Akl

“…Calculations of the band gap, interaction energy, highest occupied molecular orbital, lowest unoccupied molecular orbital, electronegativity, hardness, and pressure of the system are discussed. …”
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Photocatalytic Antibacterial Performance of Glass Fibers Thin Film Coated with N-Doped SnO2/TiO2 by Peerawas Kongsong, Lek Sikong, Sutham Niyomwas, Vishnu Rachpech

“…The effects of doping on these composite films included reduced energy band gap, high crystallinity of anatase phase, and small crystallite size as well as increased photocatalytic activity and water disinfection efficiency.…”
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The Optical Properties of Crystalline Zn3Nb2O8 Nanomaterials Obtained by Hydrothermal Method by Mihaela Birdeanu, Mirela Vaida, Eugenia Fagadar-Cosma

“…Using the UV-VIS spectrum and Kubelka-Munk equations, the absorbance and the band gap for the Zn3Nb2O8 nanomaterial were calculated. …”
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Growth of CZTS Thin Films by Cosputtering of Metal Targets and Sulfurization in H2S by N. Muhunthan, Om Pal Singh, Son Singh, V. N. Singh

“…Optical absorbance studies revealed a band gap value of ~1.5 eV for CZTS thin film. Results of the Hall effect measurements are also reported.…”
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Thermal analysis of onboard front-end AC/DC converter for EV using advanced semiconductor devices by Kanimozhi Gunasekaran, Ravi Samikannu

“…The converter topology chosen is phase shifted boost PFC converter and the performance of the converter is analysed using wide band gap semiconductor devices. The thermal impact on the semiconductor devices under different load and supply conditions is analysed and the results conclude that the efficacy of the converter is obtained as 98 % when the converter utilizes SiC MOSFET/GaN devices which is 1.8 % higher than the Si MOSFET-based converter. …”
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Numerical Study of High Spectral Efficiency and High-Temperature Energy Harvesting Metamaterial Emitter to Improve Thermophotovoltaic Performance by Sifan Tamiru, Fekadu Tolessa, Birke Alemu, Solomon Tiruneh, Abebe Belay, Gurmu Alemu, T. Gurumurthi

“…In general, the planned selective nanopyramid emitter was realized with 75% spectrum efficiency for InGaAs band gap energy (0.55 eV) at 1200 K, which was greater than blackbody and prior papers.…”
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Synthesis, Analysis, and Testing of BiOBr-Bi2WO6 Photocatalytic Heterojunction Semiconductors by Xiangchao Meng, Zisheng Zhang

“…BiOBr (50 at%)-Bi2WO6 composites were prepared under optimum synthesis conditions (120°C for 6 h) and by theoretically analyzing the DRS results, it was determined that they possessed the suitable band gap (2.61 eV) to be stimulated by visible-light irradiation. …”
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Synthesis of ZnO nanostructures with different morphologies on biochar support for photocatalytic degradation of organic dye by maryam Fayazi

“…DRS data analysis revealed that the band gap energies of the fabricated nanocomposites were measured to be 2.98 eV and 3.08 eV for the spherical ZnO/biochar and nanoroad ZnO/biochar, respectively. …”
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Synthesis and Characterization of Cerium Doped Titanium Catalyst for the Degradation of Nitrobenzene Using Visible Light by Padmini Ellappan, Lima Rose Miranda

“…Cerium doped catalyst was found to have better degradation of nitrobenzene owing to its shift in the band gap from UV to visible region as compared to undoped TiO2 catalyst. …”
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Scan Performance and Reconfigurability of Agile Radiating Matrix Antenna Prototype by H. Abou Taam, G. Zakka El Nashef, M. Salah Toubet, E. Arnaud, B. Jecko, T. Monediere, M. Rammal

“…The working principle of the antenna is based on the equivalent radiating surface approach and inspired from an electromagnetic band gap antenna. The theoretical aspect and some numerical validations have been already published in the work of Abou Taam et al. (2014). …”
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