Article
Nanoscience & Nanotechnology
Vivek Christhunathan, Pau Farras, Mingming Tong
Summary: Using ab initio computational modeling based on Density Functional Theory, this study predicts the influence of Zn2+ and La3+ ions on the structural, electronic, and photocatalytic properties of TiO2. It is found that co-doping TiO2 with Zn2+ and La3+ can significantly modify the bandgap, relative stability, and photocatalytic activity, with the underlying mechanism elucidated.
Article
Materials Science, Multidisciplinary
Prianka Mondal, Naafis Ahnaf Shahed, Shamima Khanom, Md Kamal Hossain, Farid Ahmed
Summary: In this study, the effect of oxygen deficiency on the properties of cubic Sr2CoXO6 (X = Mo & W) double perovskites was investigated using density functional theory calculations. The introduction of oxygen defects was found to cause the structure to lose its half-metallic nature.
Both structures exhibited absorption and optical conductivity peaks in the UV region, with plasmon peaks occurring at higher energies.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Bin Han, Xiangji Li, Zhiming Zhang, Hongyang Wang, Kaifeng Yu, Ce Liang
Summary: This study reported a novel method to obtain rutile TiO2 with excellent photocatalytic activity for degradation of organic dyes. It provides a theoretical possibility for rutile TiO2 to be applied in other research fields.
Article
Chemistry, Physical
Juan. M. M. Florez, Miguel. A. A. Solis, Emilio. A. Cortes A. Estay, E. Suarez Morell, Caroline. A. A. Ross
Summary: By investigating the effects of different oxygen vacancy states on the magnetization of SrTi1-xFexO3-δ, our study provides insights into the relationship between vacancy concentration and the oxygen pressure required to maximize the magnetization.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Lei Li, Wenshi Li, Canyan Zhu, Ling-Feng Mao
Summary: Research suggests that during sintering, Au atoms prefer to mobilize on a fivefold-coordinated Ti (Ti5c) row rather than moving perpendicularly from this Ti5c row to a twofold-coordinated O (O2c) row. This finding reveals the activity pattern of Au atoms during the sintering process.
MATERIALS CHEMISTRY AND PHYSICS
(2021)
Review
Engineering, Chemical
Zihao Yao, Jinyan Zhao, Chenxia Zhao, Shengwei Deng, Guilin Zhuang, Xing Zhong, Zhongzhe Wei, Yang Li, Shibin Wang, Jianguo Wang
Summary: In this study, the influence of different supports on the activity and selectivity of H2O2 on the Pd/TiO2 surface was systematically investigated using first-principles calculations. The results showed that increasing oxygen vacancy concentration can enhance the selectivity of H2O2 formation, while the introduction of carbon element can increase both the activity and selectivity.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2021)
Article
Materials Science, Ceramics
Zhangwen Xie, Jun Yang, Kai Wang, Qingnan Meng, Yufei Tang, Kang Zhao
Summary: This study successfully prepared TiO2-SiO2-C composite with anatase/rutile heterostructure by a simple treatment method. The composite showed the best photocatalytic performance, mainly due to its lowest band gap and the enhanced sensitization of H(2)O(2;)by oxygen vacancies.
CERAMICS INTERNATIONAL
(2022)
Review
Multidisciplinary Sciences
Jeffrey Roshan De Lile, Ashkan Bahadoran, Su Zhou, Jiujun Zhang
Summary: This study discusses the research on polaron in TiO2 for light-chemical energy conversion, introducing different first-principles methods and concepts to improve the efficiency of light-chemical energy conversion.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Physical
Yuxiong Wang, Yaoyu Zhang, Xiangjin Zhu, Yue Liu, Zhongbiao Wu
Summary: Hydrogen reduction yields the oxygen vacancy-rich sample F-TiO2-x, exhibiting excellent performance in photocatalytic VOCs degradation; strong electron repulsion between F- and Ti3+ promotes metallization, facilitating separation of photogenerated charges; synergistic effect of oxygen vacancies and F- improves adsorption and activation of H2O molecules, effective for oxygen molecules as well.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Chemistry, Physical
Takahiro Chiba, Kenji Iida, Shinya Furukawa, Jun-ya Hasegawa
Summary: The study investigates the effect of electric fields on hydrogen or proton transfer through hydroxyl groups on an anatase TiO2 (101) surface using first-principles density functional theory and the modern theory of polarization. Unidirectional surface proton transfer induced by external electric fields at different orientations towards the surface is the focus of this research. The preferred pathway for proton transfer can change depending on the magnitude and direction of the electric field. Detailed analysis reveals that the variation in the energy profile with the electric field is significantly different from the classical electric work of an electric field carrying a point charge. The electric field effect on the energy profile of proton transfer is governed by the rearrangement of the chemical bond network at the interface between water molecules and the surface.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Zhanyong Gu, Zhitao Cui, Zijing Wang, Tingru Chen, Peng Sun, Dawei Wen
Summary: In this study, a reductant-free strategy was developed to fabricate oxygen vacancies-mediated TiO2 nanocrystals. The organic carbon-doping was found to be conducive to the formation of oxygen vacancies, and the resulting nanocrystals showed outstanding photocatalytic performance.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Samar M. Fawzy, Ghada E. Khedr, Nageh K. Allam
Summary: Density functional theory was used to investigate the effect of Te-Ti doping on TiO2. Te doping resulted in band gap narrowing and the formation of mid-gap states, reducing the birefringence of TiO2 in the UV region. Te-Ti combined with native oxygen vacancies and hydrogen interstitials showed potential as catalysts for photo-electrochemical water-splitting. The catalytic activity for oxygen evolution reaction was highest in Te-Ti + O-v material, while for hydrogen evolution reaction, Te-Ti + H-i material performed the best.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Wei Chen, Jue Xu, Fajun Huang, Chaoying Zhao, Yingqiao Guan, Yarong Fang, Jinpeng Hu, Weiwei Yang, Zhu Luo, Yanbing Guo
Summary: In this study, TiO2-supported copper catalysts (CuOx/TiO2) with different ratio of oxygen vacancies (Ov) and Cu+ were synthesized, and the existence and amount of Ov and Cu+ species were characterized. The synergetic effect between Cu+ and oxygen vacancies was investigated, and Cu+ was found to be the adsorption site for CO molecules, while abundant Ov could effectively activate molecular oxygen to oxidize CO. The most suitable ratio between Cu+ and Ov was confirmed, and CuOx/TiO2 (Cu+ rich) catalyst exhibited superior CO oxidation activity compared to CuOx/TiO2 (Ov rich) catalyst.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Eleonora Pavoni, Elaheh Mohebbi, Pierluigi Stipa, Davide Mencarelli, Luca Pierantoni, Emiliano Laudadio
Summary: This study extensively investigates the different polymorphs of HfO2 and its doping agent Zr, using density functional theory and GGA + U method to analyze their electrical and optical properties as well as their responses to oxygen vacancies. It is found that Zr has different effects on different polymorphs. Additionally, the modulation effect of oxygen vacancies is studied.
Article
Chemistry, Physical
Xiaoping Han, Noureddine Amrane, Altynbek Murat, Zongsheng Zhang, Maamar Benkraouda
Summary: This study investigates electron localization and oxygen vacancy clustering in rutile TiO2 using the GGA + U method within the framework of DFT. It is found that a moderate effective U parameter can explain the characteristic gap level in TiO2, while two oxygen vacancies cluster in a chain structure to enhance photocatalytic activities. Detailed thermodynamic and kinetic analyses support the formation of such clusters, providing insights for optimizing the photonic and optoelectronic applications of TiO2-based materials.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, Manish Jain
Summary: This study introduces methods to describe the contribution of different orbitals to electron distribution and interactions at various atom centers. By projecting wave functions from plane-wave basis to localized Wannier orbital basis, it provides insights into bonding contributions and electron localization in different materials.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Physics, Multidisciplinary
Kimberly Hsieh, Vidya Kochat, Tathagata Biswas, Chandra Sekhar Tiwary, Abhishek Mishra, Gopalakrishnan Ramalingam, Aditya Jayaraman, Kamanio Chattopadhyay, Srinivasan Raghavan, Manish Jain, Arindam Ghosh
Summary: Experimental results demonstrate that graphene grain boundaries spontaneously break time-reversal symmetry, leading to complete destruction at high carrier densities and low temperatures. Moreover, a significant reduction in universal conductance fluctuation magnitude with increasing doping density supports the possibility of an emergent frozen magnetic state at the grain boundaries.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Shaili Sett, Sudipta Kundu, Saloni Kakkar, Navkiranjot Kaur Gill, Manish Jain, Arindam Ghosh
Summary: This study investigates the electronic states of graphene and twisted bilayer MoS2, revealing certain anomalies in the electronic characteristics of graphene only in the presence of a MoS2 with a twist angle near 58.5 degrees, while no anomalies are observed in other cases.
BULLETIN OF MATERIALS SCIENCE
(2021)
Article
Computer Science, Interdisciplinary Applications
Saismit Naik, Mit H. Naik, Indrajit Maity, Manish Jain
Summary: Introducing a twist between layers of two-dimensional materials to create a moire pattern is an emerging pathway for tuning electronic, vibrational, and optical properties. The Twister package helps construct commensurate moire superlattices and perform structural relaxations using classical forcefields. It is a valuable tool for theoretical studies of these systems.
COMPUTER PHYSICS COMMUNICATIONS
(2022)
Article
Multidisciplinary Sciences
Bhaskar Ghawri, Phanibhusan S. Mahapatra, Manjari Garg, Shinjan Mandal, Saisab Bhowmik, Aditya Jayaraman, Radhika Soni, Kenji Watanabe, Takashi Taniguchi, H. R. Krishnamurthy, Manish Jain, Sumilan Banerjee, U. Chandni, Arindam Ghosh
Summary: When the relative rotation of twisted bilayer graphene is close to the magic angle, it exhibits interaction-driven phases with correlation-induced ground states and a possibility of non-Fermi liquid excitations. However, the manifestation of non-Fermi liquid effects in the transport properties of twisted bilayer graphene remains ambiguous.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Anjali Lalithambika, V. Kranthi Kumar, Manish Jain, Srinivasan Raghavan
Summary: This study uses density functional theory to investigate the growth mechanism of MoS2 and WS2 on α-sapphire substrate, and explains the growth characteristics and differences between MoS2 and WS2 growth by performing experiments and using nucleation theory framework.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Physical
Jeet Majumdar, Subhadeep Dasgupta, Soham Mandal, Mohd Moid, Manish Jain, Prabal K. Maiti
Summary: Graphene nanoslit pores are used for various nanofluidic devices, and the rotational misalignment between two parallel graphene sheets can affect the properties of the devices. The structure and dielectric constant of confined water molecules remain unchanged for different twist angles, while the ordering of water molecules shows differences between SPC/E and TIP4P/2005 water models. The friction coefficient of the confined water molecules varies for small twist angles, but becomes independent for twists greater than 5.1°.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Sudipta Kundu, Mit H. Naik, H. R. Krishnamurthy, Manish Jain
Summary: We study the influence of strong spin-orbit interaction on the formation of flat bands in relaxed twisted bilayer WSe2. Flat bands emerge at twist angles near 0 degrees and 60 degrees, with the electronic structure being determined by interlayer hybridization and a moire potential for angles near 0 degrees, and by atomic rearrangements in the individual layers for angles near 60 degrees. Our findings match well with recent experimental observations.
Article
Physics, Fluids & Plasmas
Abhishek Aggarwal, Anil Kumar Sahoo, Saientan Bag, Veerabhadrarao Kaliginedi, Manish Jain, Prabal K. Maiti
Summary: In this study, it was found that the DNA conductance increases by one order of magnitude upon drug intercalation due to the local unwinding of DNA base pairs adjacent to the intercalated sites. The research suggests that intercalators can be used to enhance or tune DNA conductance, opening up new possibilities for their potential applications in nanoelectronics.
Article
Materials Science, Multidisciplinary
Indrajit Maity, Prabal K. Maiti, H. R. Krishnamurthy, Manish Jain
Summary: The paper proposes novel structures for twisted bilayers of transition metal dichalcogenides and investigates the effects of structural relaxation on the electronic band structure of the moire lattices. The study demonstrates a dramatic reconstruction of the moire lattices and trimerization phenomenon under certain conditions, highlighting the impact of curved domain walls on lattice reconstruction and the emergence of flat bands in the electronic band structure.
Article
Materials Science, Multidisciplinary
Shashank Kumar Ojha, Sanat Kumar Gogoi, Prithwijit Mandal, S. D. Kaushik, J. W. Freeland, M. Jain, S. Middey
Summary: The study focuses on investigating the sole effect of oxygen vacancies (OVs) in KTO, finding that OVs dope electrons in Ta t(2g)(+) antibonding states and lead to the formation of a highly localized deep midgap state due to the linear clustering around Ta. The presence of OVs in KTO-based heterostructures should be carefully considered when interpreting emergent behavior.
Article
Physics, Multidisciplinary
Indrajit Maity, Mit H. Naik, Prabal K. Maiti, H. R. Krishnamurthy, Manish Jain
PHYSICAL REVIEW RESEARCH
(2020)
Article
Chemistry, Multidisciplinary
Abhishek Aggarwal, Saientan Bag, Ravindra Venkatramani, Manish Jain, Prabal K. Maiti
Article
Chemistry, Multidisciplinary
Rahul Debnath, Indrajit Maity, Rabindra Biswas, Varun Raghunathan, Manish Jain, Arindam Ghosh
Article
Materials Science, Multidisciplinary
Mit H. Naik, Sudipta Kundu, Indrajit Maity, Manish Jain
