Article
Multidisciplinary Sciences
Nelson Y. Dzade
Summary: Cu2SrSnS4 (CSTS) is a promising alternative material for photovoltaic applications, with efficient light absorption and ideal electronic and optical properties. Interface band offset engineering can improve charge carrier separation and power conversion efficiencies of CSTS for enhanced solar energy conversion.
SCIENTIFIC REPORTS
(2021)
Article
Multidisciplinary Sciences
Fengmiao Li, Yuting Zou, Myung-Geun Han, Kateryna Foyevtsova, Hyungki Shin, Sangjae Lee, Chong Liu, Kidae Shin, Stephen D. Albright, Ronny Sutarto, Feizhou He, Bruce A. Davidson, Frederick J. Walker, Charles H. Ahn, Yimei Zhu, Zhi Gang Cheng, Ilya Elfimov, George A. Sawatzky, Ke Zou
Summary: This study reports the successful growth of single-crystalline TiO(001) film using molecular beam epitaxy, enabling a first-time study of stoichiometric TiO thin films. The research shows that TiO is metal but in proximity to Mott insulating state, with a transition to the superconducting phase observed below 0.5 K close to that of Ti metal.
Article
Materials Science, Multidisciplinary
Tuan V. Vu, O. Y. Khyzhun, A. A. Lavrentyev, B. Gabrelian, V. Sabov, M. Y. Sabov, M. Y. Filep, A. Pogodin, I. E. Barchiy, A. O. Fedorchuk, B. Andriyevsky, M. Piasecki
Summary: In this study, a centimeter size crystal of silver- and bismuth-bearing selenophosphate, AgBiP2Se6, was grown for the first time by Bridgman technique and characterized via different experimental and theoretical techniques. The AgBiP2Se6 compound was found to have a well-defined layered structure and highly anisotropic optical constants, making it a promising optoelectronic semiconductor. Theoretical analysis revealed the dominance of Se p states in the upper section of the valence band, Ag d states in the central section, and P p states in the bottom section.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Physics, Condensed Matter
Xuewen Gao, Ying Wang, Qing Su, Guili Liu, Guoying Zhang
Summary: The effect of different bent angles on the structural stability, electronic structure, and optical properties of Na absorbed borophene system are investigated using density functional theory. The structure of borophene remains almost unchanged and unaffected by the adsorption of a Na atom. The optimal adsorption position of a single Na atom is directly above the bottom B-B bonds. The stability of the Na adsorbed borophene system decreases with different bent angles. The adsorption of Na atoms alters the energy band structure of borophene, resulting in the conduction band containing more impurities. Hybridization between the 2p orbital of Na and the 3p orbital of B occurs between -4 eV and 6 eV. Bending deformation leads to electron transfer between Na atoms and B atoms. In terms of optical properties, bending deformation enhances the absorption of infrared light and the catalytic activity of light in the adsorbed system.
SOLID STATE COMMUNICATIONS
(2023)
Article
Spectroscopy
Wenwen Li, Mengtao Sun
Summary: We theoretically investigate the local electron density, electronic band structure, density of state, dielectric function, and optical absorption of the bulk and monolayer C60 network structures, based on the latest experimental synthesis. The results show that the ground state electrons are concentrated on the bridge bonds between clusters, the bulk and monolayer C60 network structures have strong absorption peaks in the visible and near infrared regions, and the monolayer quasi-tetragonal phase C60 network structure shows strong polarization dependence. Our results not only provide insights into the physical mechanism of optical absorption of the monolayer C60 network structure, but also reveal potential applications of the C60 network structure in photoelectric devices.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Materials Science, Ceramics
Ruishi Xie, Zhicheng Guo, Xuhai Li, Haifeng Liu, Hongjuan Sun, Baogang Guo, Qinghua Liu, Yuanli Li
Summary: In this study, a simple and effective scheme was designed to fabricate strained BiVO4/ZnS nanostructures, leading to noticeable increases in band gap energies under tensile strain and tunable dual emission behavior. Experimental results also confirmed that lattice strain significantly changes the electron band structure of the nanostructures.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
H. V. S. Pessoni, A. Franco Jr
Summary: The influence of structural defects on the magnetic properties of Co-doped ZnO polycrystalline ceramics was investigated, and it was found that with increasing Co concentration, the saturation magnetization decreased and changed to antiferromagnetic and paramagnetic ordering. Additionally, the high-temperature sintering process resulted in the increase of antiferromagnetic ordering due to the homogenous dilution of Co ions in the ZnO structure.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Materials Science, Multidisciplinary
Tuan V. Vu, I. V. Luzhnyi, G. L. Myronchuk, V. L. Bekenev, M. S. Bohdanyuk, A. A. Lavrentyev, B. V. Gabrelian, O. V. Parasyuk, O. Y. Khyzhun
Summary: The study reveals that Tl4PbI6 crystal has high quality, low hygroscopicity, high stability, and strong covalency. Using DFT calculations, it is confirmed that Tl4PbI6 is a direct band gap semiconductor with potential application in optoelectronic devices.
Article
Chemistry, Multidisciplinary
Benjamin M. Oxley, Jeong Bin Cho, Abishek K. Iyer, Michael J. Waters, Jingyang He, Nathan C. Smith, Chris Wolverton, Venkatraman Gopalan, James M. Rondinelli, Joon I. Jang, Mercouri G. Kanatzidis
Summary: This research focuses on the structure, properties, and the relationship between selenium content and isostructural heteroanionic compounds. The results demonstrate that these materials exhibit excellent performance in second-harmonic response and outperform the industry standard AgGaSe2.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Pan Zhang, Pan Li, Qingmin Ma, Man Shen, Zhixue Tian, Ying Liu
Summary: One of the most appealing aspects of 2D transition-metal dichalcogenides (2D-TMDs) is their diverse crystal types and the ability to generate heterostructures with distinctive features. In this study, the structural and electronic properties of H-phase MoTe2 monolayer, T'-phase WTe2 monolayer, and their in-plane heterostructures (H-MoTe2/T'-WTe2) were explored using first-principles calculations. The band structures of these heterostructures were strongly influenced by the relative orientations of the monolayers at the interface. Some of the in-plane heterostructures exhibited effective Schottky barrier heights suitable for constructing field effect transistors (FETs). These findings provide insights for the design of high-performance electronic and optoelectronic devices.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
W. S. Ferreira
Summary: The electronic band structure, density of states, complex dielectric function, and optical absorption of orthorhombic ReMnO3 were investigated using the density functional theory formalism, considering the local density approximation. It was found that the optical absorption decreases in the range of 200-230 nm, but increases more quickly from 230 nm to longer wavelengths due to transitions involving O-2p states towards Eu-4f and Gd-4f states. Additionally, the complex dielectric function and optical absorption were shown to be sensitive to the plane of polarization of the incident light.
Article
Chemistry, Physical
O. Y. Khyzhun, Tuan V. Vu, G. L. Myronchuk, M. Denysyuk, L. V. Piskach, A. O. Selezen, A. A. Lavrentyev, B. V. Gabrelian, A. O. Fedorchuk, V. A. Tkach, S. S. Petrovska, M. Piasecki
Summary: A nearly centimeter-size Tl2HgSnSe4 crystal was successfully derived by Bridgman-Stockbarger growth technique, and its electronic and optical properties were experimentally and theoretically investigated. The crystal showed very little hygroscopic behavior on its surface, which is important for practical applications. The experimental and theoretical results suggest that Tl2HgSnSe4 has potential applications in optoelectronics and solar photovoltaics.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Physics, Applied
M. V. Vaghela, Dhara Raval, Bindiya Babariya, P. N. Gajjar
Summary: In this paper, the Fm-3m structure of HgF2 was studied using the density functional theory (DFT). The stability of the structure was confirmed by positive phonon frequencies and satisfying Born Huang criteria. The elastic constants of the structure were explored for the first time. HgF2 exhibited ductile behavior with a B/GH ratio of 2.56.
MODERN PHYSICS LETTERS B
(2023)
Article
Physics, Multidisciplinary
R. Garreis, A. Knothe, C. Tong, M. Eich, C. Gold, K. Watanabe, T. Taniguchi, V Fal'ko, T. Ihn, K. Ensslin, A. Kurzmann
Summary: Transport measurements through a few-electron circular quantum dot in bilayer graphene show bunching of conductance resonances in groups of four, eight, and twelve, which are related to the spin and valley degeneracies. As the electron numbers increase, the single-particle ground state evolves into a threefold degenerate minivalley ground state, confirmed by measurements in a magnetic field. The importance of Hund's second rule for spin filling of quantum dot levels is emphasized, highlighting the effects of exchange interactions.
PHYSICAL REVIEW LETTERS
(2021)
Article
Materials Science, Multidisciplinary
E. T. Kulatov, Yu. A. Uspenskii, L. N. Oveshnikov, A. B. Mekhiya, A. B. Davydov, A. I. Ril, S. F. Marenkin, B. A. Aronzon
Summary: Doping of Mn disrupts the crystal symmetry of Cd3As2 and transitions it into a trivial topological state with a gap of around 40 meV. Experimental studies show that the change in magneto-conductivity is closely related to the opening of the gap under different doping ratios.
Review
Spectroscopy
Henrique B. Ribeiro, Marcos A. Pimenta, Christiano J. S. de Matos
JOURNAL OF RAMAN SPECTROSCOPY
(2018)
Article
Physics, Condensed Matter
Thonimar V. Alencar, Driele von Dreifus, Maria Gabriela Cota Moreira, Gomes S. N. Eliel, Chao-Hui Yeh, Po-Wen Chiu, Marcos A. Pimenta, Leandro M. Malard, Ana Maria de Paula
JOURNAL OF PHYSICS-CONDENSED MATTER
(2018)
Article
Multidisciplinary Sciences
G. S. N. Eliel, M. V. O. Moutinho, A. C. Gadelha, A. Righi, L. C. Campos, H. B. Ribeiro, Po-Wen Chiu, K. Watanabe, T. Taniguchi, P. Puech, M. Paillet, T. Michel, P. Venezuela, M. A. Pimenta
NATURE COMMUNICATIONS
(2018)
Article
Chemistry, Physical
A. M. Dadgar, D. Scullion, K. Kang, D. Esposito, E. H. Yang, I. P. Herman, M. A. Pimenta, E. J. G. Santos, A. N. Pasupathy
CHEMISTRY OF MATERIALS
(2018)
Article
Physics, Multidisciplinary
Marcos A. Pimenta, Laura A. Geracitano, Solange B. Fagan
BRAZILIAN JOURNAL OF PHYSICS
(2019)
Article
Spectroscopy
Rafael N. Gontijo, Andreij Gadelha, Orlando J. Silveira, Bruno R. Carvalho, Ricardo W. Nunes, Leonardo C. Campos, Marcos A. Pimenta, Ariete Righi, Cristiano Fantini
JOURNAL OF RAMAN SPECTROSCOPY
(2019)
Article
Chemistry, Multidisciplinary
Bruno R. Carvalho, Yuanxi Wang, Kazunori Fujisawa, Tianyi Zhang, Ethan Kahn, Ismail Bilgin, Pulickel M. Ajayan, Ana M. de Paula, Marcos A. Pimenta, Swastik Kar, Vincent H. Crespi, Mauricio Terrones, Leandro M. Malard
Article
Materials Science, Multidisciplinary
Rafael N. Gontijo, Tianyi Zhang, Kazunori Fujisawa, Ana Laura Elias, Marcos A. Pimenta, Ariete Righi, Mauricio Terrones, Cristiano Fantini
Summary: In this study, Raman spectroscopy was used to investigate low-frequency defect-induced Raman bands in MoS2, revealing the influence of excitation energy and temperature on defect-induced Raman processes. Additionally, it was observed that the ratio of intensities of the DI longitudinal and transversal acoustic modes with respect to the first-order E' mode was similar for two different samples when corrected by defect density. The largest intensity of the DI peaks was found to occur for laser energies in resonance with excitonic transitions, highlighting the importance of laser excitation energy in studying defects in MoS2 samples.
Article
Chemistry, Multidisciplinary
Jessica S. Lemos, Elena Blundo, Antonio Polimeni, Marcos A. Pimenta, Ariete Righi
Summary: This work presents a resonance Raman study conducted on the domes of monolayer MoS2, using 23 different laser excitation energies. The study reveals the exciton-phonon interactions of specific phonons (A'(1), E', and LA) with different excitonic optical transitions in strained MoS2 domes. The results show that the out-of-plane A'(1) phonon mode is significantly enhanced by the indirect exciton I and the C exciton, while the in-plane E' mode is only enhanced by the C exciton. The 2LA Raman band is significantly enhanced by the indirect exciton I and the A (or B) exciton, but not by the C exciton.
Article
Chemistry, Physical
Marcos A. Pimenta, Geovani C. Resende, Henrique B. Ribeiro, Bruno R. Carvalho
Summary: This perspective review discusses the application of polarized Raman spectroscopy in studying optically anisotropic 2D materials, highlighting the unique Raman tensor for each phonon mode and analyzing the polarization dependence of peak intensities. Specific examples of orthorhombic and monoclinic materials are presented, demonstrating the differences in Raman tensor behavior. The discussion also covers the role of complex numbers in describing Raman tensor elements and the importance of understanding the electron-phonon interaction in explaining distinct Raman tensors for each phonon mode.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Review
Materials Science, Multidisciplinary
Marcus V. O. Moutinho, Pedro Venezuela, Marcos A. Pimenta
Summary: When two periodic two-dimensional structures are superposed, a Moire pattern superlattice is generated, and this effect is crucial for materials like bilayer graphene. Raman spectroscopy is frequently used to characterize twisted bilayer graphene, revealing important effects such as the appearance of new peaks and the enhancement of G band intensity.
C-JOURNAL OF CARBON RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Rafael N. Gontijo, Andreij Gadelha, Orlando J. Silveira, Ricardo W. Nunes, Marcos A. Pimenta, Ariete Righi, Cristiano Fantini
Summary: The study presents measurements of the resonance Raman spectra of MoS2 in different thicknesses to identify the processes related to acoustic phonons involved in intervalley scattering. By analyzing the electronic and vibrational structures of samples with different thicknesses, the study provides assignments to the Raman bands appearing around 380, 395, and 405 cm(-1). This work sheds light on the double-resonance processes of MoS2 and establishes the scattering mechanism for some two-phonon and double-resonance Raman bands.
Article
Materials Science, Multidisciplinary
Sergio L. L. M. Ramos, Ryan Plumadore, Justin Boddison-Chouinard, Saw Wai Hla, Jeffrey R. Guest, David J. Gosztola, Marcos A. Pimenta, Adina Luican-Mayer
Article
Materials Science, Multidisciplinary
H. B. Ribeiro, S. L. L. M. Ramos, L. Seixas, C. J. S. de Matos, M. A. Pimenta
Article
Chemistry, Physical
Luciano G. Moura, Marcus V. O. Moutinho, Pedro Venezuela, Francesco Mauri, Ariete Righi, Michael S. Strano, Cristiano Fantini, Marcos A. Pimenta
Article
Physics, Condensed Matter
Shivani Gohri, Jaya Madan, Rahul Pandey
Summary: This study improves the efficiency of SnS-based solar cells by implementing the glancing angle deposition approach and introducing a CZTSSe layer. The findings offer valuable insights for enhancing the design of SnS-based solar cells and making them more efficient.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Mahboubeh Yeganeh, Davoud Vahedi Fakhrabad
Summary: The lattice thermal conductivity of CdO monolayer was investigated, and it was found to be lower than that of bulk CdO due to the lower phonon lifetime and phonon group velocity. As a result, the monolayer exhibits higher thermoelectric efficiency compared to the bulk counterpart.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Shivam Srivastava, Prachi Singh, Anjani K. Pandey, Chandra K. Dixit
Summary: In this research paper, a novel equation of state (EOS) based on finite strain theories is proposed for predicting the thermo elastic properties of various materials. Extensive analysis and comparison with existing models and experimental data demonstrate the validity and effectiveness of the proposed EOS in capturing the unique thermodynamic behavior of nanomaterials, bulk metallic glasses, and superconductors. This research is of great importance in the fields of materials science, nanotechnology, and condensed matter physics.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Subrata Das, Sanjoy Kr Mahatha, Konstantin Glazyrin, R. Ganesan, Suja Elizabeth, Tirthankar Chakraborty
Summary: In this study, we investigated the structural evolution of Tb2Ti2O7 under external pressure and temperature, and confirmed the occurrence of an isostructural phase transition beyond 10 GPa pressure. This transition leads to changes in lattice parameters and mechanical properties, which can be understood in terms of localized rearrangement of atoms.
SOLID STATE COMMUNICATIONS
(2024)
Article
Physics, Condensed Matter
Hamze Mousavi
Summary: It has been found that undoped graphene sheet has zero states at the Fermi energy level, making it difficult for Cooper pairing to occur in the superconductive state. However, T-graphene, with physical properties similar to graphene, exhibits metallic behavior and has available electron states near the Fermi level. The gap equation for the s-wave superconductive state is derived based on the attractive Hubbard model and the Bogoliubov de Gennes equation for this two-dimensional metallic system. It is found that a nonzero critical temperature, τ, exists for different levels of electron-electron interaction, ǫ. τ has higher values when the system has electronic half band-filling, but decreases when the system does not have half band-filling. However, τ vanishes when ǫ becomes small enough near the band edges.
SOLID STATE COMMUNICATIONS
(2024)
