R. Aram Senthil Srinivasan, R. Meenakshi, A. Amudhavalli, R. Rajeswara Palanichamy, K. Iyakutti, and Y. Kawazoe.
Prof. Yoshiyuki Kawazoe, R. Aram Senthil Srinivasan, R. Meenakshi, A. Amudhavalli, R. Rajeswara Palanichamy, K. Iyakutti, and Y. Kawazoe.
Optoelectronic properties of Cu2-xAgxMgSnSe4 (x=0, 0.5, 1, 1.5, 2) quaternary chalcogenides using mBJ + U potentials, PHYSICA B: CONDENSED MATTER
Prof. Yoshiyuki Kawazoe, R. Aram Senthil Srinivasan, R. Meenakshi, A. Amudhavalli, R. Rajeswara Palanichamy, K. Iyakutti, and Y. Kawazoe
“Heterostructuring, electronic and hydrogen storage properties of Boron-, Carbon- and Nitrogen-based 2D nanomaterials – A DFT study”.
Prof. Yoshiyuki Kawazoe, K. Iyakutti, Rence P. Reji, Sreeram Jayan, K. Ajayjawahar, A. Karthigeyan, R. Rajeswarapalanichamy, and Y. Kawazoe.
Enhanced sodium-ion intercalation and migration in boron/carbon-doped WS2/graphene bilayers: insights from electronic structure calculations, RSC ADVANCES
Prof. Yoshiyuki Kawazoe, Tran, Thi Nhan, Son, Nguyen Hoang, Hieu, Nguyen Minh, Nguyen, Thuy Trang, Kawazoe, Yoshiyuki, Duc, Luong Huu, Dang, Minh Triet, Nguyen, Phi Long, and Thi, Viet Bac Phung
“Machine Learning Insights into Band Alignments of van der Waals Heterostructures”
Prof. Yoshiyuki Kawazoe, Shen, Ruo-Fan; Liu, Ya-Chao; Jia, Wan-Li; Shi, Jia; Kawazoe, Yoshiyuki; and Wang, Vei.
View abstract ⏷
Integrating 2D materials into van der Waals heterostructures offers promise for optoelectronic and catalytic applications, but predicting band alignment for numerous combinations is computationally challenging. To overcome this, researchers developed a framework combining first-principles calculations and machine learning, which achieved 85-87% accuracy in classifying band alignments and identified key material properties like electronegativity and lattice constants as influential predictors
Mott-Schottky Au/Co3O4 Decorated on a Carbon Cloth Substrate as an Efficiently Bifunctional Electrocatalyst for Hydrogen and Oxygen Evolution Reactions, ENERGY MATERIAL ADVANCES
Prof. Yoshiyuki Kawazoe, Nguyen, Khang Nhat, Tran, Thy Nha Ngoc, Tran, Kieu Thuy Thi, Tran, Man Van, Vu, Nam Hoang, Nguyen, Tien-Thanh. Kawazoe, Yoshiyuki, and Pham, Viet Van
Exploring hydrogen storage properties of Graphene-MgH2 systems: A combined computational and experimental study, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Prof. Yoshiyuki Kawazoe, Iyakutti, K., Reji, Rence P., Ajaijawahar, K.,Karthigeyan, A. and Kawazoe, Y
View abstract ⏷
Magnesium hydride (MgH2) is recognized as a prominent material in hydrogen storage research because of its high hydrogen storage capacity and reversible hydrogen absorption properties. However, its sluggish hydrogen desorption kinetics and thermodynamics are the key bottlenecks. To overcome these bottlenecks, the graphene/MgH2 based systems are designed computationally and the selected systems are experimented. Graphene is functionalized with varying the amounts of MgH2 and then hydrogenated to achieve an optimal balance between H2 binding and hydrogen storage capacity (wt. %). From the computational investigations, which identified that the graphene+4MgH2+6H2 system possesses the hydrogen storage capacity of 5.8 wt % in the desorption temperature of 82 K with H2 adsorption energy of 0.064 eV. With the aid of the computational design, the plausible graphene-XMgH2 systems have been prepared and characterized systematically. Then, the systems were subjected to the hydrogenation and dehydrogenation process under mild conditions. From the experimental desorption results, the graphene-15 % MgH2 system desorbed ?3.71 wt % hydrogen in the range temperature between 305 and 573 K with H2binding energy of 0.28 eV. The findings of this study propel us towards the design and fabrication of efficient and high-capacity hydrogen storage systems based on graphene + MgH2. This progress brings closer to achieving the clean and sustainable hydrogen energy storage goals set by the United States Department of Energy (US-DOE).
Monolayer ?-Tellurene as Anode for Metal Ion Rechargeable Batteries: A Comprehensive Investigation through DFT and AIMD Studies
Prof. Yoshiyuki Kawazoe, Jayan, Sreeram, Sivalingam, Yuvaraj, Kawazoe, Yoshiyuki, and Jayaraman, Surya Velappa
Empowering materials science with VASPKIT: a toolkit for enhanced simulation and analysis
Prof. Yoshiyuki Kawazoe, Geng, Wen-Tong, Liu, Ya-Chao, Xu, Nan, Tang, Gang, Kawazoe, Yoshiyuki, and Wang, Vei
Tuning photoluminescence of graphene oxide quantum dots from yellow to cyan,
Prof. Yoshiyuki Kawazoe, Zhang, Mao, Cheng, Longxu, Luo, Hongyi, Ouyang, Hong, Wei, Xuelin, Lv, Fengzhen, Zhu, Changming, Liu, Jun, Kong, Wenjie, Liu, Fuchi, Yang, Yong, Zhang, Qiwei, and Kawazoe, Yoshiyuki
View abstract ⏷
Cyan photoluminescent materials have a wide range of applications in many fields. In this work, boron-doped graphene oxide quantum dots (BGOQDs) were synthesized through a thermal annealing method, and their microstructures and optical properties were studied. The results showed that compared to GOQDs, a yellow to cyan tunable photoluminescence (PL) of BGOQDs can be obtained by regulating the annealing temperature. The PL emission peaks of BGOQDs have a maximal blue-shift of about 35.5?nm compared to that of the GOQDs. Density functional theory(DFT) calculations demonstrate that the observed PL blue-shift in BGOQDs may be understood as follows: The increase of B-C bonds introduces holes to the electron bonding states especially the state related to the valence band maximum (VBM), which lowers the position of VBM and enlarges the band gap and then leads to a PL blue-shift.
Interaction of toxic metals with penta variant functional groups decorated carbon quantum dots: An in-silico investigation using density functional theory calculations towards water remediation/quality monitoring application
Prof. Yoshiyuki Kawazoe, Kumar, Chedharla Balaji Sarath, Jayan, Sreeram, Reji, Rence Painappallil, Sivalingam, Yuvaraj, Kawazoe, Yoshiyuki, and Surya, Velappa Jayaraman
Vacancies and Copper Ordering in Al-Cu alloys, PHYSICAL PROPERTIES OF CRYSTALS
