Article
Chemistry, Multidisciplinary
Laura E. Ratcliff, Takayoshi Oshima, Felix Nippert, Benjamin M. Janzen, Elias Kluth, Rudiger Goldhahn, Martin Feneberg, Piero Mazzolini, Oliver Bierwagen, Charlotte Wouters, Musbah Nofal, Martin Albrecht, Jack E. N. Swallow, Leanne A. H. Jones, Pardeep K. Thakur, Tien-Lin Lee, Curran Kalha, Christoph Schlueter, Tim D. Veal, Joel B. Varley, Markus R. Wagner, Anna Regoutz
Summary: Ga2O3 and its polymorphs have great potential for electronic structure engineering. In this study, a robust atomistic model of gamma-Ga2O3 is developed using density functional theory and machine-learning approach, which is validated by experimental results. This work is of significant importance for understanding the electronic structure of complex, disordered oxides.
ADVANCED MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Alla Chikina, Dennis Christensen, Vladislav Borisov, Marius-Adrian Husanu, Yunzhong Chen, Xiaoqiang Wang, Thorsten Schmitt, Milan Radovic, Naoto Nagaosa, Andrey S. Mishchenko, Roser Valenti, Nini Pryds, Vladimir N. Strocov
Summary: The rich functionalities of transition-metal oxides and their interfaces have great technological potential, with recent research showing a significant boost in electron mobility at certain oxide interfaces. Understanding the fundamental physics behind these mobility enhancements, such as through band-order engineering and symmetry properties, can lead to improved performance of oxide devices.
Article
Chemistry, Physical
Renwei Li, Qicheng Chen, Liang Ouyang, Yulong Ding
Summary: This study investigated the ideal work of adhesion, interfacial energy, charge density, charge density difference and partial density of states at the γ-Fe (111)/α-Al2O3 (0001) interface using first-principles calculations. Three different interface types were identified, with the O-terminated interface exhibiting the highest bonding strength. The electron concentration order was found to be O->Al2->Al1-terminated, reflecting differences in interactions at the interface.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Multidisciplinary Sciences
Fengrui Sui, Min Jin, Yuanyuan Zhang, Ruijuan Qi, Yu-Ning Wu, Rong Huang, Fangyu Yue, Junhao Chu
Summary: This paper reports the unconventional room-temperature ferroelectricity, both out-of-plane and in-plane, in the 2D-vdW γ-InSe semiconductor triggered by yttrium-doping (InSe:Y). The enhanced sliding switchable polarization is directly visualized, and the microstructure modifications, including stacking-faults elimination and a subtle rhombohedral distortion, are identified as the origin of this phenomenon. These findings provide new opportunities for manipulating the intrinsic properties of 2D-vdW layered semiconductors, expanding the potential ferroelectric candidates for future nanoelectronics.
NATURE COMMUNICATIONS
(2023)
Article
Physics, Condensed Matter
Sapan Mohan Saini
Summary: LuNiSb, a rare earth based half Heusler material, exhibits excellent thermoelectric performance at room temperature with high Seebeck coefficient. The flat bands of Lu-4 f, along ?? X direction in the conduction band, are crucial for the high power factor observed. The calculated ZT value and other thermoelectric parameters indicate LuNiSb's suitability for room temperature thermoelectric applications.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Renwei Li, Qicheng Chen, Zilong Zhang, Liang Ouyang, Yingjin Zhang, Binjian Nie, Yulong Ding
Summary: Based on density functional theory, the adhesion work, tensile failure, and electronic properties of gamma-Fe/alpha-Al2O3 interfaces with Al- and O-terminations were systematically investigated. The results showed that the O-terminated interface exhibited stronger bonding strength and tensile performance compared to the Al-terminated interface, with different failure positions.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Multidisciplinary
Avvaru Praveen Kumar, Dinesh Bilehal, Aschalew Tadesse, Deepak Kumar
Summary: This study investigates the photocatalytic degradation of organic dyes using gamma-alumina surface-anchored palladium and palladium oxide nanoparticles synthesized by a novel co-precipitation technique. The results show that Pd-gamma-Al2O3 NPs exhibit better photocatalytic performance compared to PdO-gamma-Al2O3 NPs, with complete degradation of the organic dye BCG under ultraviolet light. The research suggests that Pd and PdO NPs anchored on the gamma-Al2O3 surface are effective catalysts for the photocatalytic degradation of organic dyes.
Article
Physics, Multidisciplinary
S. Soliman, Mahmoud S. Dawood
Summary: The electronic characteristics of CdS series compounds ZnxCd16-xS8Se8 and Cd16Se16-xSx are investigated. The addition of 12% Zn (X=2) is found to maximize the gap in the Zn2Cd14Se16 form. The interaction between S-p and Cd-s,p states determines the electronic characteristics of CdS. The hexagonal CdS structure exhibits a greater polarization crystal field and lone pair properties. The results suggest the potential application of CdS in solar cells due to its wide band gap semiconductor features.
Article
Physics, Multidisciplinary
Frederic Joucken, Cristina Bena, Zhehao Ge, Eberth Arturo Quezada-Lopez, Francois Ducastelle, Takashi Tanagushi, Kenji Watanabe, Jairo Velasco
Summary: The formation and characteristics of midgap states in Bernal-stacked bilayer graphene (BLG) were characterized with atomic-scale resolution using scanning tunneling microscopy and spectroscopy. The experimental results demonstrated that the midgap states in BLG are tunable and depend on the sublattice sites where dopants are hosted. The findings were supported by tight-binding calculations that showed remarkable agreement with the experimental results.
PHYSICAL REVIEW LETTERS
(2021)
Article
Physics, Condensed Matter
Feng Sun, Ting Luo, Lin Li, Aijun Hong, Cailei Yuan, Wei Zhang
Summary: In this study, the electronic structure of monolayer SnSe under biaxial strain and constant potential was investigated using the modified Becke-Johnson exchange potential and spin-orbit coupling effect. The results showed that the band gap size can be tuned via biaxial strain and constant potential, with compressive strain leading to a transition from quasi-direct to indirect band gap. The findings have implications for further experimental and theoretical research in this area.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Multidisciplinary
Lei Tang, Runzhang Xu, Junyang Tan, Yuting Luo, Jingyun Zou, Zongteng Zhang, Rongjie Zhang, Yue Zhao, Junhao Lin, Xiaolong Zou, Bilu Liu, Hui-Ming Cheng
Summary: This study reports the in situ substitutional doping of niobium into monolayer transition metal dichalcogenides (TMDCs) with tunable concentrations during chemical vapor deposition, showing that niobium doping can modulate the electronic structure of TMDCs and improve their performance in electronic related applications.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Materials Science, Ceramics
Renwei Li, Qicheng Chen, Liang Ouyang, Yingjin Zhang, Binjian Nie, Yulong Ding
Summary: Corrosion prevention is a crucial concern in thermal energy storage, particularly in high-temperature environments. Studying the doped alloy elements revealed that Ti and Mg significantly enhance interfacial bonding strength, while Cr and Ni are ineffective in this aspect. The presence of Mg and Ti atoms at the interface shows an enhancement effect as interfacial binders.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Mohammad Moein Seyfouri, Dawei Zhang, Cesar Menendez, Daniel Sando, Qi Zhang, Claudio Cazorla, Jan Seidel, Danyang Wang
Summary: This study investigates the thickness-dependent structural phase transitions in epitaxial BFCO films and reveals the influence of crystallographic distortions on their photoresponse. The results show a shift in bandgap and absorption onset due to the changes in crystal symmetry. First-principles calculations further elucidate the impact of crystallographic symmetry on the electronic structure. This work provides a practical strategy for engineering optoelectronic properties of multiferroic oxide films through thickness-induced phase transitions.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Inorganic & Nuclear
Tuan V Vu, A. A. Lavrentyev, B. Gabrelian, A. O. Selezen, L. Piskach, Ivan D. Olekseyuk, G. L. Myronchuk, M. Denysyuk, V. A. Tkach, Nguyen N Hieu, Khang D Pham, O. Y. Khyzhun
Summary: Experimental results show that Tl2CdGeSe4 is a p-type conductor with a band gap energy of 1.52 eV and a non-direct material, confirmed by density functional theory (DFT) calculations. The DFT calculations reveal that the Se 4p states primarily contribute to the top of the valence band of Tl2CdGeSe4, while the crystal surface is found to be relatively stable when treated with middle-energy Ar+ ions and exhibits low hygroscopicity.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Zhi-Cheng Wang, Kulatheepan Thanabalasingam, Jan P. Scheifers, Alenna Streeter, Gregory T. McCandless, Jonathan Gaudet, Craig M. Brown, Carlo U. Segre, Julia Y. Chan, Fazel Tafti
Summary: The crystal structure and magnetic properties of a new copper tellurite sulfate compound were analyzed, suggesting it as a promising alternative to layered perovskites for future experiments aiming to tune the Mott insulating ground state into superconducting or spin liquid states.
INORGANIC CHEMISTRY
(2021)