Photosynthetic Pigments with Potential for a Photosynthetic Antenna: A DFT Analysis by Jesús Francisco Monzón-Bensojo, Manuel A. Flores-Hidalgo, Diana Barraza-Jiménez

“…The evaluated electronic properties at the gas phase included (a) energies such as HOMO-LUMO band gap (H-L, ranging from 2.168 to 2.504 eV), adiabatic ionization potential (I, ranging from 5.964 to 7.207 eV), and adiabatic electronic affinity (A, ranging from 2.176 to 2.741 eV); (b) global chemical reactivity indexes such as electronegativity (χ, ranging from 4.121 to 4.974 eV), hardness (η, ranging from 1.812 to 2.233 eV), electrophilicity index (ω, ranging from 4.365 to 5.541 eV), and electroaccepting-electrodonating powers (ω+, ranging from 1.671 to 2.115 eV, and ω−, ranging from 4.375 to 5.273 eV); (c) electron-hole reorganization energies (λ, ranging from 0.225 to 0.519 eV and ranging from 0.168 to 0.425 eV, respectively) and electron-hole extraction potentials (EEP, ranging from 2.570 to 2.966 eV, and HEP, ranging from 5.538 to 7.012 eV, respectively); and (d) local chemical reactivity indexes like condensed Fukui functions (fk), condensed dual descriptor (f2r), and condensed local softness (sk). …”
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Energy-efficient Carbon-doped TiO2 for Visible Light Degradation of Methyl Orange: Preparation, Performance, and Mechanism by Xinying Han, Yubei Guo, Chien Yong Goh, Cheng Loong Ngan, Jian Ping Tan, Peng Chee Tan, Sin Yuan Lai

“…The effects of carbon content and calcination temperature on the photodegradation performance of C-doped TiO2 were investigated. The band gap energy of C-doped TiO2 was found to be narrower (2.67 eV) than that of undoped TiO2 (2.88 eV). …”
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Advancements in photovoltaic efficiency: The role of fluorine-doped CZTS in homojunction solar cells by Milad Yousefizad, Zohreh Golshan Bafghi, Amirmohammad Shahriyari, Andia Javanmardi, Naser Hakimi Raad, Ashraf Ahmadi Shadmehri, Siavosh Samoodi, Negin Manavizadeh, Ali Moafi

“…The DFT calculations indicate that F atoms prefer Cu sites and maintain a direct band gap in CZTS, promoting n-type conductivity. Optical studies demonstrate that F-doping enhances conductivity, refractive index, and light absorption through the visible spectrum. …”
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Direct observation of chiral edge current at zero magnetic field in a magnetic topological insulator by Jinjiang Zhu, Yang Feng, Xiaodong Zhou, Yongchao Wang, Hongxu Yao, Zichen Lian, Weiyan Lin, Qiushi He, Yishi Lin, Youfang Wang, Yongqian Wang, Shuai Yang, Hao Li, Yang Wu, Chang Liu, Jing Wang, Jian Shen, Jinsong Zhang, Yayu Wang, Yihua Wang

“…Surprisingly, we find the edge channels coexist with finite bulk conduction even though the bulk chemical potential is in the band gap, suggesting their robustness under significant edge–bulk scattering. …”
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Synergistic photothermal conversion and visible-light photodegradation of antibiotic in S-type TiO2 derived Ti3C2-MXene loaded on NaYF4: Tm3+, Er3+, Yb3+ @BiOI by Seyyedeh Fatemeh Hosseini, Mir Saeed Seyed Dorraji, Shiva Mohajer, Seyedeh Narges Saeedi, Masoumeh Kianfar, Alexandr V. Koshelev, Nataliya A. Arkharova, Denis N. Karimov

“…On the other hand, loading TiO2 derived Ti3C2 MXenes on NaYF4: Tm3+, Er3+, Yb3+ @ BiOI increased tetracycline (TC) degradation to 36% and 90%, compared to narrow band gap BiOI, within 120 min under NIR light irradiation and sunlight irradiation, respectively. …”
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Controlled bottom-up synthesis and characterization of crystalline and amorphous lead(II) coordination polymers: Sonochemical methods, structure–property relationship, and photocat... by Saeedeh Ebad Sichani, Mohammad Jaafar Soltanianfard, Alison Zamanpour, Payam Hayati, Jan Janczak, Zahed Karimi-Jaberi

“…Photocatalytic degradation of methylene blue was investigated using 1a and 2b_2, which represent the synthetic compounds. Calculation of the band gap of synthesized polymers was conducted using the Tauc diagram (based on the DRS results). …”
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Synthesis of MgFe2O4 Nanoparticles and its Application for Photodegradation of Methylene Blue by Dede Sukandar, Adawiah Adawiah, Saeful Rohman, Shella Fitria, Nanda Saridewi, Salman Farishi, Nurhasni Nurhasni, Isalmi Aziz, Yulyani Nur Azizah

“…Characterization results show that MgFe2O4 nanoparticles synthesized with the addition of 3 mL pumpkin seed extract have a crystal size of 3.87 nm, cubic spinel structure, average particle size of 29 nm, and band gap energy value of 1.94 eV. The MgFe2O4 nanoparticles produced optimum degradation efficiency under mercury lamp irradiation with a degradation capacity of 391.98 mg/g at pH 12. …”
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The MIL-125(Ti)/Co3O4 towards efficiently removing tetracycline by synergistic adsorption-photocatalysis roles by Qiuyang Dai, Guicheng Gao, Jijun Tang, Rongfei Jiang, Shijiao Sun, Yonglin Ye, Shiyun Li, Rong Xie, Jiaoxia Zhang

“…To enhance the photocatalytic performance of MIL-125(Ti), Co3O4 with a suitable band gap was selected for designing and preparing the heterojunction catalyst. …”
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Theoretical Study of CO, NO, NO₂, Cl₂, and H₂S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications by Piumantha Samaranayake, Azeez Ahamed, Visal de Silva, Nadeesha Manohari Wickramage, Muhammad Raziq Rahimi Kooh, Roshan Thotagamuge

“…This enhancement is reflected in the increased adsorption energy and band gap and low charge transfer, which significantly influenced the electrical conductivity of the PdO–graphene sheet. …”
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Annealing Study on Praseodymium-Doped Indium Zinc Oxide Thin-Film Transistors and Fabrication of Flexible Devices by Zhenyu Wu, Honglong Ning, Han Li, Xiaoqin Wei, Dongxiang Luo, Dong Yuan, Zhihao Liang, Guoping Su, Rihui Yao, Junbiao Peng

“…As the annealing temperature rises, the film tends to be denser and obtains a lower surface roughness, a narrower optical-band gap and less oxygen-vacancy content. However, the μ-PCD test shows the 250 °C-annealed film obtains the least defects. …”
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Boron phosphide microwires based on-chip electrocatalytic oxygen evolution microdevice by Hongwei Su, Qing Guo, Hongtao Li, Alei Li, Yunlei Zhong, Xu Zhang, Lin Geng, Shuai Liu, Liuqi Dong, Xiaohang Pan, Lin Wang, Lixing Kang

“…Electrical property and band structure analysis revealed BP as a one-dimensional p-type semiconductor with a wide band gap. We constructed an on-chip electrocatalytic microdevice using individual BP microwires to evaluate OER performance. …”
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Conjugated Polyvinyl Alcohol Modified SnO2 for Efficient Visible Light Photocatalytic Reduction of Cr(VI) by Shaojie Chen, Yuanyuan Luo, Yuhan Xu, Ying Chen, Yinxing Jiang, Zhao Li, Lin Tian, Furong Wang, Yuanyuan Liu, Jing Li

“…The photocatalytic activity of tin dioxide (SnO2) is limited due to its inadequate response to the solar spectrum, wide band gap, and low visible light photocatalytic activity. …”
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Dye sensitized photocatalytic degradation of congo red and rhodamine B by 1,3,5-Benzenetricarboxylic acid based metal organic frameworks Ni3(BTC)2.12H2O, (Ni0.8Co0.2)3(BTC)2.12H2O... by Kavitha Karuppiah, Anushree Raju, Anuradha Natarajan, Swedha Mohan, Dhinakaran Subramani, Kumaran Rajendran, Vanjinathan Mahalingam, Gopalakrishnan Arumugam, Samikannu Prabu, Kung-Yuh Chiang, Vasanthi Rajaraman

“…Their structures were thoroughly characterized through various techniques, including PXRD, FE-SEM, EDX, HRTEM, FT-IR, Raman spectroscopy, TGA, and BET analysis. Despite their band gap energies exceeding 3 eV, which limits direct visible light absorption, the photocatalytic degradation was successful, suggesting a dye-sensitized mechanism. …”
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Effect of the CO2/SiH4 Ratio in the p-μc-SiO:H Emitter Layer on the Performance of Crystalline Silicon Heterojunction Solar Cells by Jaran Sritharathikhun, Taweewat Krajangsang, Apichan Moollakorn, Sorapong Inthisang, Amornrat Limmanee, Aswin Hongsingtong, Nattaphong Boriraksantikul, Tianchai Taratiwat, Nirod Akarapanjavit, Kobsak Sriprapha

“…A p-μc-SiO:H film with a wide optical band gap (E04), 2.1 eV, can be obtained by increasing the CO2/SiH4 ratio; however, the tradeoff between E04 and dark conductivity must be considered. …”
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Photoelectrochemical characterization and photocatalytic properties of mesoporous <mml:math alttext="${{{ext{TiO}}_{ext{2}} } mathord{left/ {vphantom {{{ext{TiO}}_{ext{2}} } {{ext...

“…The structural and optical properties of these films were characterized using SEM, low-angle XRD, and UV/Vis spectroscopy, hexane adsorption investigation. Band gap energy and the position of flatband potentials were estimated by photoelectrochemical measurements. …”
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Transition metal-based MOFs for Fenton-like photocatalytic degradation of organic pollutants: Performance, stability, and biocompatibility by S.M. Tikhanova, Yu.A. Tishchenko, E.Yu. Stovpiaga, M. Timofeeva, D.V. Lipin, S.A. Povarov, V.A. Milichko, A.S. Timin, S.A. Shipilovskikh, V.I. Popkov

“…The materials exhibited a high visible-light absorption with band gap energies of 1.76 eV (FeBDC), 3.08 eV (CoBDC), and 3.73 eV (NiBDC), BET surface areas of 28.2 m2/g (FeBDC), 74.3 m2/g (CoBDC), and 31.4 m2/g (NiBDC). …”
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Evolution of phase composition and luminescent characteristics of the La1-x-ySmxCayVO4-δ nanocrystalline phosphor by S.G. Nedilko, O. Chukova, A. Dorofieieva, S.A. Nedilko, V. Shcherbatskyi, T. Voitenko, M. Etter, H.S. Rahimi Mosafer, W. Paszkowicz, Y. Zhydachevskyy, A. Suchocki

“…Estimated from the diffuse reflection data the band gap values are 3.85, and 3.82, 3.75, 3.78 eV for the samples with x = 0.1, y = 0, and (x, y) = 0.05, 0.10, 0.15, respectively. …”
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Improving the charge transport of perovskite nanocrystal light-emitting-diodes through Benzylammonium ligand exchange by Minsik Gong, Dong Gyu Lee, Gwang Yong Shin, Yun Seop Shin, Donghwan Yun, Yunhye Jeong, Sang Wook Park, Chan Beom Park, Yung Jin Yoon, Sung Yong Bae, Yun-Hi Kim, Jin Young Kim, Tae Kyung Lee, Gi-Hwan Kim

“…Lead halide perovskite nanocrystals (LHP NCs) have emerged as promising materials for next-generation display area due to their exceptional luminescence efficiency, size-dependent band gap, and shape control. Ligands on the NC surfaces can be substituted using ligand exchange, which significantly influence the properties and performance of LHP light-emitting diodes (LEDs). …”
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Exploring Brannerite-Type Mg_1−<i>x</i><i>M_x</i>V₂O₆ (<i>M</i> = Mn, Cu, Co, or Ni) Oxides: Crystal Structure and Optical Properties by Hua-Chien Hsu, Narayanan Lakshminarasimhan, Jun Li, Arthur P. Ramirez, Mas A. Subramanian

“…The UV–Vis diffuse reflectance spectra indicate a possible origin for these results include the ligand-to-metal charge transfer (O²⁻ 2p-V⁵⁺ 3d), metal-to-metal charge transfer (from Mn²⁺ 3d/Cu²⁺ 3d/Co²⁺ 3d/Ni²⁺ 3d to V⁵⁺ 3d), band gap transitions, and d–d transitions. Magnetic property measurements revealed antiferromagnetic behavior for the compounds Mg_1−<i>x</i><i>M_x</i>V₂O₆ (<i>M</i> = Mn, Cu, Co, and Ni), and an oxidation state of +2 for the <i>M</i> ions was deduced from their Curie–Weiss behavior. …”
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Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study by Sahar Pakdel, Thomas Olsen, Kristian S. Thygesen

“…Specifically, we use density functional theory (DFT) with the PBE and PBE+U approximations to calculate the crystal structure, band gaps, and magnetic parameters of 638 monolayers. …”
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