Article
Computer Science, Interdisciplinary Applications
S. A. Sozykin
Summary: GUI4dft is a new software for SIESTA users that offers a graphical user interface for handling SIESTA files and generating manuscript-quality figures of atomic structures and properties. Written in Python and licensed under MIT, the software is cross-platform compatible and supports daily workflow for SIESTA input file preparation and result analysis.
COMPUTER PHYSICS COMMUNICATIONS
(2021)
Article
Chemistry, Multidisciplinary
A. A. Slobodchikov, I. A. Nekrasov, N. S. Pavlov, M. M. Korshunov
Summary: The band structure, density of states, and Fermi surface of the oxygen-deficient tungsten oxide WO2.9 (equivalent to W20O58) were studied using density functional theory. Despite the complexity of the structure, the low-energy band structure is feasible, mainly influenced by specific distortions in the structure.
Article
Chemistry, Physical
A. M. Rojas-Cuervo, R. R. Rey-Gonzalez
Summary: The interaction between cyanide and graphene has been studied using Density Functional Theory in the van der Waals scheme. The results show that the bonding of cyanide and graphene leads to charge redistribution and localized states in the conduction and valence bands of graphene. Additionally, the interaction induces an energy gap in graphene that is robust under electric fields and depends on the orientation and interaction of the cyanide molecule with the graphene monolayer. These findings have implications for the potential use of graphene as a cyanide sensor and for the development of electronic nano-devices.
Article
Computer Science, Interdisciplinary Applications
J. M. Vergara, M. E. Mora-Ramos, E. Florez, J. D. Correa
Summary: SPIN is an open-source Python graphical user interface that allows for optoelectronic property simulations of materials. It provides a complete workflow, from the construction and visualization of structures or systems to the pre-processing, execution, and post-processing of calculations such as structure optimization, band structure, density of states, and optical properties. SPIN is a user-friendly solution written in Python and built from Ipywidgets that does not require Python language knowledge.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Peixuan Li, William Yi Wang, Chengxiong Zou, Xingyu Gao, Jun Wang, Xiaoli Fan, Haifeng Song, Jinshan Li
Summary: The study comprehensively investigates the effects of moire-induced lattice distortions on the superlubricity properties of twist MoS2/MoSe2 heterointerfaces through first-principles calculations. The results reveal that lattice distortions lead to localized electronic redistribution and orbital hybridization, resulting in band evolutions. Furthermore, a characteristic moire potential that periodically modulates the sliding energy barrier is observed, and its fluctuation is correlated with changes in interlayer charge density. This study provides essential insights into the nature of moire and superlubricity and paves the way for the development of advanced materials with excellent tribology performance.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
K. Idczak, E. Wachowicz
Summary: This study demonstrates that intercalated gadolinium atoms can significantly affect the electronic properties of graphene and the buffer layer, and temperature-induced intercalation can cause the buffer layer to decouple and transform into a new graphene layer.
APPLIED SURFACE SCIENCE
(2023)
Article
Chemistry, Physical
Fatma Zakaria Salem, M. A. Ahmed, M. A. Sadek, Maryam G. Elmahgary
Summary: This study investigates the controllable properties of SrSnO3 perovskite as a catalyst for photocatalytic water splitting using computational analysis. The synergistic effect of hydrogen doping and oxygen vacancies on the optoelectronic properties is discussed. The results show that interstitial hydrogen defects introduce shallow defect states and increase the dielectric constant, while the HOV-OV structural configuration significantly enhances optical absorption and permittivity at high concentrations of oxygen vacancies, making it an ideal catalyst for photocatalytic water splitting.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Chemistry, Physical
Marcin Rosmus, Natalia Olszowska, Zbigniew Bukowski, Pawel Starowicz, Przemyslaw Piekarz, Andrzej Ptok
Summary: This paper conducts a complex analysis of the electronic band structure of LaAgSb2 using ARPES and theoretical studies, identifying nodal lines related to crystal symmetry and from the vanishing of spin-orbit splitting at the X-M-A-R plane.
Article
Chemistry, Physical
Lyudmila V. Begunovich, Maxim M. Korshunov
Summary: The band structure and Fermi surface of the recently discovered superconductor (EMIM)(x)FeSe have been studied using density functional theory in the generalized gradient approximation. It is found that the bands near the Fermi level are primarily formed by Fe-d orbitals. Although there is no direct contribution of EMIM orbitals to the near-Fermi level states, the presence of organic cations leads to a shift in the chemical potential, resulting in the appearance of small electron pockets in the quasi-two-dimensional Fermi surface of (EMIM)(x)FeSe.
Article
Nanoscience & Nanotechnology
Anjna Devi, Arun Kumar, Tanuj Kumar, Bharti, Rajendra Adhikari, P. K. Ahluwalia, Amarjeet Singh
Summary: This study systematically elucidated the spin-dependent, structural, electronic, and magnetic properties of two transition metal dichalcogenide nanoflakes, finding that the structural configuration becomes more stable and the HOMO-LUMO gaps increase with the increase in size of the nanoflakes. The studied nanoflakes are mainly magnetic semiconductors, with the exception of a few spin gapless semiconductors.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Chemistry, Physical
Shankara S. Kalanur, Hyungtak Seo
Summary: The influence of Nb doping on the photoelectrochemical water splitting activity of BiVO4 photoanode is explored. Experimental and theoretical studies show that Nb doping enhances the photocurrent density, charge separation efficiency, and charge transfer capability of BiVO4, leading to efficient H-2/O-2 evolution.
JOURNAL OF CATALYSIS
(2022)
Article
Physics, Applied
E. M. Gojayev, S. S. Osmanova, S. I. Safarova, D. M. Gafarova
Summary: A technology for growing a single crystal of a ternary compound was developed in this work, with surface microrelief and unit cell parameters studied using AFM and XRD. It was found that the compound is a direct-gap semiconductor with a bandgap of 0.56 eV.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2021)
Article
Materials Science, Multidisciplinary
Chumpol Supatutkul, Kedkanok Sitarachu, Yongyut Laosiritaworn, Atchara Punya Jaroenjittichai
Summary: This study presents a detailed understanding of the electronic structures of lead-free halide double perovskites Cs2B+B3+Br6 and their potential applications in photovoltaics and optoelectronics. The calculated band structures and effective masses of Cs2B+B3+Br6 indicate that they have bandgaps covering a wide range of the spectrum, as well as qualified electrical conductivity due to their small effective masses. These findings will inspire further synthesis and characterization of Cs2B+B3+Br6 and related materials.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Manuel Ramos, Oscar A. Lopez-Galan, Javier Polanco, Miguel Jose-Yacaman
Summary: A systematic density functional theory study was conducted to determine the electronic structure of bending 2H-MoS2 layers using in-situ nanoindentation TEM observations. The results revealed a metallic transition from the usual semiconducting phase to a metallic phase due to the stretching and contracting of sulfur-sulfur chemical bonds induced by bending curvatures. The reallocation of molybdenum ions' metallic d-character orbitals and the creation of free electrons also played a significant role in the transition.
Article
Chemistry, Inorganic & Nuclear
Rongjian Sa, Qiqi Zhang, Benlong Luo, Diwen Liu
Summary: This study investigated the structural stability, mechanical, electronic and optical properties of vacancy-ordered double perovskites Cs2PtX6 (X = Cl, Br, I) through first-principles calculations. The results show that these compounds are suitable for single-junction solar cells.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Neha Katoch, Ashok Kumar, Raman Sharma, P. K. Ahluwalia, Jagdish Kumar
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2020)
Article
Nanoscience & Nanotechnology
Mukesh Jakhar, Jaspreet Singh, Ashok Kumar, K. Tankeshwar
Article
Nanoscience & Nanotechnology
Sumandeep Kaur, Ashok Kumar, Sunita Srivastava, K. Tankeshwar, Ravindra Pandey
Article
Physics, Applied
Ashok Kumar, Geeta Sachdeva, Ravindra Pandey, Shashi P. Karna
APPLIED PHYSICS LETTERS
(2020)
Article
Nanoscience & Nanotechnology
Rajesh Thakur, P. K. Ahluwalia, Ashok Kumar, Raman Sharma
Article
Nanoscience & Nanotechnology
Rajesh Thakur, P. K. Ahluwalia, Ashok Kumar, Brij Mohan, Raman Sharma
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2020)
Article
Materials Science, Multidisciplinary
Dhanshree Pandey, Ashok Kumar, Aparna Chakrabarti, Ravindra Pandey
COMPUTATIONAL MATERIALS SCIENCE
(2020)
Article
Materials Science, Multidisciplinary
Pooja Kapoor, Ashok Kumar, P. K. Ahluwalia
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2020)
Article
Physics, Condensed Matter
Rajesh Thakur, P. K. Ahluwalia, Ashok Kumar, Munish Sharma, Raman Sharma
Summary: The study reveals that hydrogen and fluorine-passivated graphene nanoribbons exhibit plastic deformation when twisted beyond the threshold torsional strain, while hydrogen-passivated nanoribbons show high elasticity. Additionally, fluorine-passivated nanoribbons are found to be more sensitive to torsional strain, resulting in a smaller bandgap.
EUROPEAN PHYSICAL JOURNAL B
(2021)
Article
Nanoscience & Nanotechnology
Rajesh Thakur, P. K. Ahluwalia, Ashok Kumar, Raman Sharma
Summary: The study found that triangular DLS has strong stability and can be turned into a semiconductor under the action of an electric field; hexagonal DLS is easily deformed and has better elastic response. The bilayer spiral structure exhibits intrinsic Rashba splitting.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Nanoscience & Nanotechnology
Neha Katoch, Ashok Kumar, Jagdish Kumar, P. K. Ahluwalia, Ravindra Pandey
Summary: This study investigates the feasibility of B-based hybrid monolayers as anisotropic 2D Dirac cone materials, which exhibit unique electronic properties. BAs monolayer shows a robust self-doping feature, while the BSb monolayer has an intrinsic charge carrier concentration comparable to that of graphene, along with direction-dependent optical responses predicted in these materials.
Review
Chemistry, Physical
Mukesh Jakhar, Ashok Kumar, Pradeep K. Ahluwalia, Kumar Tankeshwar, Ravindra Pandey
Summary: This review summarizes the theoretical engineering advancements of 2D nanomaterials in photocatalytic overall water-splitting. It highlights various strategies and provides new insights to overcome the challenges in photocatalytic reactions.
Article
Chemistry, Physical
Mukesh Jakhar, Ashok Kumar
Summary: The β-PdSe2 monolayer has low cleavage energy, allowing for mechanical exfoliation from bulk β-PdSe2. This semiconductor monolayer with an indirect band gap of 1.96 eV is suitable for water redox reactions in a wide range of pH values.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Jaspreet Singh, Pooja Jamdagni, Mukesh Jakhar, Ashok Kumar
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Proceedings Paper
Physics, Applied
Shilpa Singh, Sumandeep Kaur, Sanjeev K. Gupta, Ashok Kumar, Sunita Srivastava
DAE SOLID STATE PHYSICS SYMPOSIUM 2018
(2019)
Article
Physics, Condensed Matter
A. Jbeli, N. Zeiri, N. Yahyaoui, P. Baser, M. Said
Summary: The electronic and optical properties of CdSe/ZnSe semiconductor core/shell quantum dots with hydrogenic donor impurity were investigated theoretically. The perturbation and variational methods were used to calculate the binding energy, photoionization cross-section, polarizability, and diamagnetic susceptibility of the excited impurity under various conditions. A significant stark shift in the binding energy was observed under the influence of an external electric field.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Rahat Batool, Tariq Mahmood, Sajid Mahmood, Abdul Aziz Bhatti
Summary: This study investigates the effects of alkali metal doping (Na, K, Cs) on MAPbI3 through compositional engineering. The results show that doping Na, K, and Cs can improve the phase stability, thermodynamic stability, and optical absorption of MAPbI3.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
N. A. N. M. Nor, M. A. H. Razali, W. H. A. W. K. Annuar, N. N. Alam, F. N. Sazman, N. H. M. Zaki, A. S. Kamisan, A. I. Kamisan, M. H. Samat, A. M. M. Ali, O. H. Hassan, B. U. Haq, M. Z. A. Yahya, M. F. M. Taib
Summary: This study investigates the potential of quaternary chalcogenides semiconductors as thin film solar cell absorbers using density functional theory (DFT) and density functional theory plus Hubbard U (DFT + U) approach. The results show that by applying Hubbard U terms, the electronic band gaps can be accurately predicted, providing valuable insights for finding cost-effective new thin film solar cell materials.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Ashwani Kumar, Anuj Kumar, Mohaseen S. Tamboli, Mohd Ubaidullah, J. Jayarubi, S. K. Tripathi
Summary: In this study, lead-based perovskite solar cells are replaced by bismuth-based perovskite cells to overcome their instability and toxicity. CsBi3I10 perovskite films are fabricated using a modified drop-casting process, and the effects of post-annealing temperature on the morphological, structural, and optical properties are investigated. The photovoltaic performance of the cells without a hole transport layer is also quantitatively evaluated.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yang Gao, Shu-Ming Chen, Shuo Cao, Shang-Zhou Zhang, Philippe Djemia, Qing-Miao Hu
Summary: This study investigates the phase stability, elastic modulus, and hardness of ternary nitride Ti1-xAlxN. It is found that the hardness increases with the Al content x. The cubic B1 structure is more stable for x < about 0.75, while the hexagonal structure (B4) is more stable for x > about 0.75. The composition dependent hardness and phase decomposition contribute to the convex shaped hardness curve of Ti1-xAlxN.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Fengqi Wang, Qinyan Ye, Xulin He, Kun Luo, Xiaolong Ran, Xingping Zheng, Cheng Liao, Ru Li
Summary: This report uses rigorous calculations based on density functional theory to study the piezoelectric and elastic properties of wurtzite aluminum nitride (w-AlN) with single- and co-alloying by Hf (or Zr) and Sc. The research finds that the (HfSc)0.375Al0.625N and (ZrSc)0.375Al0.625N with stable wurtzite phase have a large piezoelectric coefficient d33 of 49.18 pC/N and 47.00 pC/N, respectively. However, the piezoelectric voltage constant g33 and electromechanical coupling constant k233 of HfAlN, ZrAlN, HfScAlN, and ZrScAlN are smaller than that of ScAlN, which is attributed to the large dielectric constant epsilon 33 of Hf (or Zr) alloying samples. Furthermore, the calculations of internal parameter u and bond angle alpha elucidate the brittle-to-ductile transformation in alloying w-AlN crystal structure. Electronic structure calculations show that the bandgap decreases almost linearly with the increase of alloying concentration, and the Hf (or Zr) alloying compounds become n-type semiconductors due to the existing high-charge states.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
S. R. Athul, K. Arun, S. Swathi, U. D. Remya, Andrea Dzubinska, Marian Reiffers, Nagalakshmi Ramamoorthi
Summary: The magnetic and magnetocaloric characteristics of Ho6FeSb2 have been studied. The compound exhibits two second-order ferromagnetic transitions, enabling hysteresis-free magnetocaloric effect across a wide temperature range. The alloy has high relative cooling power and magnetoresistance, making it suitable for hysteresis-free magnetocaloric applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Reena Sharma, Neelam Hooda, Ashima Hooda, Satish Khasa
Summary: A polycrystalline double perovskite La2CoMnO6 sample was prepared and its structural, dielectric and magnetic properties were investigated. The sample exhibited complex structures and magnetic behavior, and showed good conductivity and dielectric performance. Its multi-domain magnetic structure suggests its suitability for memory device applications.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Shubha Dubey, Jisha A. Abraham, Kumud Dubey, Vineet Sahu, Anchit Modi, G. Pagare, N. K. Gaur
Summary: This study investigates the optoelectronic, thermodynamic, thermoelectric, and mechanical stability properties of RhTiP Half Heusler semiconductors. The results show that RhTiP is a non-magnetic material with confirmed mechanical stability. It is found to be an indirect-bandgap semiconductor with a good Seebeck coefficient. This study suggests that RhTiP has promising applications in the thermoelectric and optoelectronic fields.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Xun Xie, Jiong-Ju Hao, Hong-Wei Yang
Summary: This work presents a multilayer film structure that uses optical resonance to prepare highly efficient and saturated red, green, and blue transmittance colors. Numerical simulations and analysis show that the structure can produce R, G, and B colors with a purity comparable to standard RGB colors, while maintaining efficient transmission efficiency and obtaining a rich variety of structural colors. Additionally, a metallic interlayer is introduced to selectively suppress resonances in the short-wavelength region, improving the purity of the red color. The study also investigates the effect of the incidence angle on color purity and transmission efficiency.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Yueqiang Zhao
Summary: Solubility property is of great interest in chemical, physical, pharmaceutical, material, and environmental sciences. Understanding the intrinsic reason behind solubility behavior is a fascinating task. The theoretical relation between binary mutual solubility and liquid-liquid interfacial tension has been derived, where the partitioning of solute molecules between two coexisting liquid phases is determined by the transfer free energy per unit segment for a chain-like solute molecule expressed in terms of solute-solvent interfacial tension. This general theory of solubility is in good agreement with experimental results for binary mutual solubility and molar transfer free energy of solute molecules.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Osama K. M. Bashiar, R. E. Kroon, H. C. Swart, R. A. Harris
Summary: ZnO thin films with near-infrared emission were successfully fabricated using pulsed laser deposition under vacuum conditions, without the need for additional gases or implantation methods. The NIR emission was hypothesized to be caused by defects in the ZnO film due to high energy particle impacts on the sample surface.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
O. Stognei, A. Berezutskii, I. Anisimov, A. Deryabin
Summary: The influence of ZrOn matrix stoichiometry on the electrical and magnetoresistive properties of Fe-Zr-O nanocomposites has been studied. It was found that the magnetoresistive effect is not observed in composites with oxygen lack, while composites with oxygen excess show magnetoresistive effect and increased resistivity. Magnetoresistivity in composites with oxygen lack only appears after heat treatment. These results can be explained by the difference in the density of localized states in the oxide matrix of the composites and the ratio between two types of conductivity.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
Mehmet Bayirli, Aykut Ilgaz, Orhan Zeybek
Summary: The present study aims to understand the relationship between impedance characteristics and fractal behaviors. By producing neat and carbon nanotube doped composite specimens, the researchers investigated the electrical properties and surface heteromorphology using Nyquist plots and fractal analysis.
PHYSICA B-CONDENSED MATTER
(2024)
Article
Physics, Condensed Matter
M. I. Khan, Saddam Hussain, Muhamad Saleem, Fatimah Mohammed Alzahrani, Muhammad Siddique, M. S. Hassan, Allah Ditta Khalid, Munawar Iqbal
Summary: The sol-gel method was used to deposit Ti-doped MAPbBr3 films on FTO-glass substrates with different doping ratios (0%, 4%, and 6%). XRD analysis confirmed the cubic structure of all films, and the 4% Ti-doped film exhibited a large grain size, low band gap energy, and high refractive index. Solar cells fabricated using the 4% Ti-doped MAPbBr3 film showed improved performance in terms of current density, open circuit voltage, fill factor, and efficiency.
PHYSICA B-CONDENSED MATTER
(2024)