Article
Chemistry, Multidisciplinary
Steffi Grace Suresh Elias, Tamilarasu Sivalingam, Prakasam Madhu
Summary: This study designed a perylene-based organic dye for D-pi-A architecture and screened efficient dye sensitizers for DSSCs using DFT and TD-DFT methods. The theoretical results showed that the design dyes have positive effects on electron injection and dye regeneration processes. Factors like short-circuit current density and electron dipole moment play key roles in influencing light harvesting efficiency and photovoltaic device performance.
Article
Chemistry, Physical
Ihssene Ouared, Maammar Rekis
Summary: A new series of triphenylamine (TPA) based organic chromophores were developed by structural engineering, which showed extended absorption bands and improved photovoltaic properties. The results of the study provide guidance for future experimental studies and better performing dye sensitized solar cells.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2021)
Article
Engineering, Electrical & Electronic
J. O. Akinlami, O. S. Onma, M. O. Omeike, B. Adetunji, G. A. Adebayo
Summary: This study investigates the structural, electronic, and optical properties of BxCo4-xSb12 alloys using density functional theory calculations. The results show variations in electronic band gaps and density of states among different compounds, with Co-3d orbitals dominating the electronic states. Optical properties suggest strong responses in the infrared and visible region, indicating the potential nanostructure of BxCo4-xSb12 alloys for applications in wave guides, photonic circuits, and nanoelectronics.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Leonid A. Chernozatonskii, Konstantin P. Katin, Victor A. Demin, Mikhail M. Maslov
Summary: By utilizing density functional theory, the study predicted the atomic and electronic structures, Raman, and IR spectra of the new diamond-like 2D materials known as Moire diamanes. The calculations revealed that these twisted diamanes have band gaps higher than standard diamanes, making them suitable for optical and optoelectronic devices, and exhibit blue-shifted Raman frequencies compared to traditionally stacked arrangements.
APPLIED SURFACE SCIENCE
(2021)
Article
Astronomy & Astrophysics
Carlos Blanco, Yonatan Kahn, Benjamin Lillard, Samuel D. McDermott
Summary: Aromatic organic compounds are considered promising targets for detecting dark matter of mass similar to O(few MeV) due to their small excitation energies and scintillating properties. The daily modulation rate of dark matter interacting with these crystals can be a significant fraction of the total rate for small DM masses.
Article
Engineering, Chemical
Jianxiong Kang, Yanni An, Jiwei Xue, Xiao Ma, Jiuzhou Li, Fanfan Chen, Sen Wang, He Wan, Chonghui Zhang, Xianzhong Bu
Summary: The electronic structure of the galena surface was investigated using first-principle calculation. The results showed that galena is a p-type semiconductor with a direct band gap. During the formation of galena, the 3p orbital of S and the 6p orbital of Pb played a primary role. Additionally, the surface properties of galena were influenced by the transfer of electrons from the 6p orbital of Pb to the 3p orbital of S.
Article
Computer Science, Artificial Intelligence
Johannes Gedeon, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros, Miguel A. L. Marques
Summary: This article presents a solution to the problems in density functional theory, namely the explicit dependency of the functionals on the particle number and the derivative discontinuity at integer particle numbers. They propose training a neural network as a universal functional that exhibits piece-wise linearity between integer particle numbers and reproduces the derivative discontinuity of the exchange-correlation energy.
MACHINE LEARNING-SCIENCE AND TECHNOLOGY
(2022)
Article
Nanoscience & Nanotechnology
Jun Zhao, Xuehu Jin, Can Yao, Hui Zeng
Summary: Using density functional theory, the properties of three O-functionalized beta-phase AsP structures were investigated. The O-functionalized monolayers exhibited anisotropic carrier mobilities and excellent optical absorption properties, making them potentially useful in nanoelectronics and photovoltaics.
Article
Materials Science, Multidisciplinary
Geetam Richhariya, Anil Kumar
Summary: The study utilized a combination of two synthetic organic dyes, eosin Y and bromophenol, for dye-sensitized solar cells (DSSCs) and confirmed the properties and purity of the materials through various analysis methods. The results showed that the use of mixed dye significantly enhanced the power conversion efficiency of the photovoltaic cells.
Article
Materials Science, Coatings & Films
Philipp G. Gruetzmacher, Michael Schranz, Chia-Jui Hsu, Johannes Bernardi, Andreas Steiger-Thirsfeld, Lars Hensgen, Manel Rodriguez Ripoll, Carsten Gachot
Summary: The power conversion efficiency (PCE) of PEB and PUB as sensitizers of dye-sensitized solar cells is investigated using first-principles calculations. Different adsorption models are constructed for PEB/PUB on the TiO2 surface, and their geometrical configurations and electronic properties are optimized. The obtained PCEs confirm the credibility of the current method and predict that PUB and PEB are promising candidate sensitizers for dye-sensitized solar cells.
SURFACE & COATINGS TECHNOLOGY
(2022)
Article
Materials Science, Multidisciplinary
Weiguo Jing, Mingzhe Liu, Jun Wen, Lixin Ning, Min Yin, Chang-Kui Duan
Summary: This study clarifies the possibly artificial strong binding tendencies in Ti3+-Ti3+ and Ti3+-Ti4+ pairs, associated with intrinsic delocalization error in general approximate density functionals. Elimination of these errors using specified methods forms the basis for further exploration in eliminating the residual infrared absorption in titanium sapphire.
Article
Chemistry, Multidisciplinary
Meiyi Jiang, Kun Yang, Hongjing Yu, Li Yao
Summary: Through density functional theory calculations, the effects of different metal oxides adsorbed on the anatase TiO2 (101) surface were studied, indicating that a small amount of CuO increases the reactivity of the catalyst, but the overall catalytic effect is inferior to those with FeO or MnO. Catalysts containing FeO are more stable than those with only CuO or MnO, with higher FeO adsorption ratio leading to increased stability of the catalyst structure.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2021)
Article
Spectroscopy
Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li
Summary: The study on hydrated clusters Co(H2O)(n)(-) in gas phase using DFT coupled with stochastic kicking method reveals that the global minimum structure of Co(H2O)(n)(-) exhibits a low-symmetry pattern. The Co- ion tends to be located at the vertex site of the water molecular clusters to reduce repulsion with O atom. These results demonstrate that the formation of these low-lying isomers is determined by the delicate balance between ion-water and water-water interactions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Multidisciplinary
Margarita Buzancic Milosavljevic, Antonija Mravak, Martina Peric Bakulic, Vlasta Bonacic-Koutecky
Summary: In this study, the structural, optical, and photovoltaic properties of novel bio-nano hybrids (dye-nanocluster), along with a TiO2 surface model, are investigated for their application in dye-sensitized solar cells (DSSC). Specifically, a group of anthocyanidin dyes covalently bound to silver nanoclusters (NCs) with even or odd number of valence electrons were studied. The results show that the nanoclusters with an even number of valence electrons exhibit better acceptor properties in the hybrids. Additionally, the interaction between the bio-nano (dye-NC) hybrid and the TiO2 surface model was studied in terms of near-infrared absorption and charge separation. Overall, this theoretical study provides insights for the design of novel DSSCs based on bio-nano hybrids at the TiO2 surface.
Article
Materials Science, Multidisciplinary
Subhayan Roychoudhury, David Prendergast
Summary: Resonant inelastic x-ray scattering (RIXS) is a detailed, complex, and information-rich experimental technique used in the investigation of electronic structure. This study introduces a computational framework for simulation and analysis of RIXS spectra. The framework is shown to accurately model different regions of the RIXS spectrum and provide physical insight. The importance of including electron-hole interactions outside the core region is explored.
Article
Chemistry, Physical
Bing Yang, Cai-Rong Zhang, Yu Wang, Miao Zhao, Hai-Yuan Yu, Zi-Jiang Liu, Xiao-Meng Liu, Yu-Hong Chen, You-Zhi Wu, Hong-Shan Chen
Summary: Molecular descriptors are crucial for accurate machine learning studies in organic photovoltaics. This study found that the open-circuit voltage loss, dielectric constants of donor and acceptor, and other properties have a significant impact on the prediction of photovoltaic parameters. The new molecular descriptor set outperforms the old set in terms of predictive performance.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Chemistry, Physical
Miao Zhao, Cai-Rong Zhang, Mei-Ling Zhang, Xiao-Meng Liu, Ji-Jun Gong, Zi-Jiang Liu, Yu-Hong Chen, Hong-Shan Chen
Summary: This study investigates the effects of molecular stacking modes on the electronic structures and properties, as well as the photovoltaic performance, of organic solar cells. The results show that the molecular stacking modes significantly influence the excitation energies, electron and hole couplings, and charge transfer/transport rates, which in turn affect the open-circuit voltage and short-circuit current density of the solar cells.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Jing-Jie Shi, Ting Song, Peng-Tang Qi, Xiao-Yun Wang, Zi-Jiang Liu, Xiao-Wei Sun
Summary: The structural stabilities and half-metallic properties of the new quaternary Heusler alloys OsTiVIn and OsZrVIn under high pressure are investigated using first-principles calculations. The study finds the lowest energy structures in a ferromagnetic state for both alloys. Through calculations of formation enthalpy, phonon dispersion, and elastic constants, it is determined that OsTiVIn and OsZrVIn are thermodynamically, dynamically, and mechanically stable. The calculation of band gap, magnetic moment, and spin polarizability near the Fermi level confirms that OsTiVIn maintains its half-metallic property up to 98 GPa, while OsZrVIn exhibits half-metallic property in the pressure range of 0-100 GPa.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
HaiYing Wu, YaHong Chen, Zi Jiang Liu, XiangYu Han, PengFei Yin
Summary: In this study, the high-pressure behavior of magnesium dicarbide was investigated using first-principle methods. Three stable structures were identified, and the P-3m1 structure showed potential as a hard material.
PHILOSOPHICAL MAGAZINE
(2023)
Article
Physics, Applied
Gang-Gang Xu, Xiao-Wei Sun, Xiao-Dong Wen, Xi-Xuan Liu, Ting Song, Zi-Jiang Liu
Summary: This study uses a pair of triangular prisms to construct hexagonal-lattice phononic crystal plates that mimic the dual-band elastic valley Hall effect. Based on spatial inversion symmetry conditions, the relationship between the resonance frequencies of the resonators and the valley degeneracies, topological nontrivial bandgaps, and energy band inversion characteristics of multiple resonance modes is investigated. Edge passbands with distinct topology phases exist in each of the two nontrivial bandgaps of the ribbon configuration. This work provides a reference for valley edge protection in subwavelength continuous elastic plate media and for the manipulation of elastic waves at multiple frequencies.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Ning Li, Jun-Hong Tian, Ting Song, Lie-Juan Li, Zi-Jiang Liu, Xiao-Wei Sun
Summary: The effects of In, Sn, and Sb alloying in PbH4 on the superconductivity at high pressure were investigated using first-principles calculations. The alloying structures exhibited thermodynamical, mechanical, and dynamic stability, as indicated by the calculated formation enthalpy, elastic constants, and phonon dispersion. The superconductivity of Pb2MH12 (M = In, Sn, and Sb) was improved by the addition of M. The superconducting transition temperature increased from 62 K for PbH4 to 70, 69, and 66 K for Pb2MH12 (M = In, Sn, and Sb), respectively. Electronic structure and electron-phonon coupling calculations showed an increase in the contribution of H atoms to the density of states at the Fermi energy and enhancement of the strength of electron-phonon coupling. The results suggest that alloying lighter elements with lower electronegativity is an effective method to improve superconducting properties.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Xin-Wei Wang, Xiao-Wei Sun, Ting Song, Jun -Hong Tian, Zi-Jiang Liu
Summary: A comprehensive investigation of the melting curve and P-T phase diagram of CaO, a candidate mineral in the Earth's lower mantle, is conducted through atomistic simulations using newly developed interatomic potentials. The efficiency and reliability of the new potentials under high temperature and pressure are verified. The study also explores the structure, diffusion, and other physical properties of CaO.
Article
Physics, Applied
Cai-Rong Zhang, Ming Li, Miao Zhao, Ji-Jun Gong, Xiao-Meng Liu, Yu-Hong Chen, Zi-Jiang Liu, You-Zhi Wu, Hong-Shan Chen
Summary: Machine learning is effective in establishing the relationship between structures, properties, and photovoltaic performance in organic solar cells. By constructing a database and training machine learning models, it is possible to predict and design high-efficiency solar cell materials.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Physics, Multidisciplinary
Zi-Jiang Liu, Yuan Guo, Xiao-Wei Sun, Cai-Rong Zhang, Xiao-Dong Wen, Xi-Xuan Liu, Yi-Wen Wang
Summary: The structural, elastic, seismic, and thermal properties of the newly discovered orthocarbonate Ca3CO5 were investigated using first-principles calculations. The results show that Ca3CO5 has larger azimuthal anisotropy and smaller thermal conductivity compared to Ca2CO4- Pnma. These findings contribute to a better understanding of the carbon cycle and storage in the Earth's interior.
Article
Multidisciplinary Sciences
Zi-Jiang Liu, Tian Li, Xiao-Wei Sun, Cai-Rong Zhang, Zhong-Li Liu, Ting Song, Xiao-Dong Wen
Summary: Orthorhombic Ca2CO4 is a newly discovered orthocarbonate with high-pressure physical properties that are crucial for understanding the deep carbon cycle. In this study, the structure, elastic, and seismic properties of Ca2CO4-Pnma at 20-140 GPa were investigated using first-principles calculations and compared with the results of CaCO3 polymorphs. The results show that Ca2CO4-Pnma has structural parameters that are in good agreement with experimental results. It could potentially serve as a host for carbon in the Earth's mantle subduction slab, and its low wave velocity and small anisotropy may explain why it cannot be detected in seismic observations. The thermodynamic properties of Ca2CO4-Pnma at high temperature and pressure were obtained using the quasi-harmonic approximation method. This study is valuable for understanding the behavior of Ca-carbonate under lower mantle conditions.
SCIENTIFIC REPORTS
(2023)
Article
Multidisciplinary Sciences
Tian-Yin Fang, Xiao-Wei Sun, Xiao-Dong Wen, Yun-Xia Li, Xi-Xuan Liu, Ting Song, Yu-Zhe Song, Zi-Jiang Liu
Summary: A two-dimensional phononic crystal sensor model is proposed, which exhibits high-quality factor and excellent sensitivity for detecting acetone solutions at 25-45 kHz. The model is based on reference designs of quasi-crystal and gradient cavity structures to fill solution cavities. The simulation results demonstrate that the sensor achieves high sensitivity and quality factor in the operating frequency range. Additionally, it is shown that the sensor is sensitive to acoustic impedance changes and suitable for sensing other solutions.
SCIENTIFIC REPORTS
(2023)
Article
Physics, Applied
Haiying Wu, Yahong Chen, Xiangyu Han, Pengfei Yin, Zijiang Liu
Summary: The presence of T-2-Al2MgC2 compound significantly affects the mechanical properties of magnesium alloys. This compound demonstrates mechanical stability under high pressure and exhibits brittleness or ductility depending on the pressure range. It also displays strong anisotropy which decreases with increasing pressure.
MODERN PHYSICS LETTERS B
(2023)
Article
Chemistry, Physical
Cai-Rong Zhang, Hai-Yuan Yu, Mei-Ling Zhang, Xiao-Meng Liu, Yu-Hong Chen, Zi-Jiang Liu, You-Zhi Wu, Hong-Shan Chen
Summary: This study systematically investigates the photovoltaic performance of organic solar cells (OSCs) by modifying the center backbone, $\pi$-spacer, and side chains of the non-fullerene acceptor Y6. Quantum chemistry calculations reveal that different modifications can lead to changes in absorption spectra, charge transfer distance, and charge separation rates.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Honggyun Kim, Jamal Aziz, Vijay D. Chavan, Deok-kee Kim
Summary: Silicon nitride films were prepared using plasma enhanced chemical vapor deposition with different trap densities induced by adjusting the RF power ratio. It was found that the film's trap density was lowest under compressive stress and increased under tensile stress. This study has significant implications for the formation of durable nitride films in various electronic and optoelectronic applications.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Qiang Yu, Huwei Zhao, Yue Zhao
Summary: Zinc oxide thin films and Al-doped zinc oxide films were prepared and characterized in this study. The addition of Al ions was found to change the growth orientation, increase the grain size, and enhance the absorption intensity in the visible light region. Furthermore, the addition of Al ions also increased the forward current in the heterojunction.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Sang Woo Lee, Min Sun Park, Sangwon Wi, So Yeon Lim, Yeseul Lee, Jin-Seok Chung, Sang Mo Yang
Summary: In this study, we investigated the dynamics of domain switching in pristine and fatigued BiFeO3 capacitors through experimental observations and measurements. The results showed that the switching in the pristine capacitors was dominantly driven by domain growth, while the fatigued capacitors exhibited two different switching dynamics, in which nucleation played a critical role.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Boshi Wang, Tianyi Wang, Yufang Liu, Kun Yu
Summary: In this paper, a tunable and anisotropic perfect absorber composed of anisotropic black phosphorus (BP) and isotropic graphene is proposed. The structure exhibits high absorption and strong anisotropic plasma response. The resonance characteristics can be effectively controlled by adjusting geometric parameters and doping levels, offering potential applications.
CURRENT APPLIED PHYSICS
(2024)
Article
Materials Science, Multidisciplinary
Xiaolan Liu, Chunyang Li, Tonghui Yang, Naiqiang Yin, Gangling Zhao
Summary: Water drop triboelectric nanogenerators (WD-TENGs) can harvest energy from raindrops and improve the output performance of TENGs.
CURRENT APPLIED PHYSICS
(2024)