Article
Nanoscience & Nanotechnology
Yi-Nuo Zhang, Guang Yang, Chunyao Niu, Yu Jia, Jian-Tao Wang
Summary: In recent years, silicon surfaces covered with rare earth metals have attracted great interest due to their promising device applications. Here, we report a systematic study on the structural stability and electronic properties of Er nanowires on the Si(001) surface using ab initio calculations. Our results show that Er atomic chains with a double-core odd-membered-ring (5-7-5) structure on the Si(001) surface are among the most stable structures at lower coverage. Total energy calculations reveal that Er atoms prefer ferromagnetic coupling with a spin moment of 2.04-2.06 ?B on Er sites derived from the 4f electrons. Electronic band structure calculations demonstrate that the odd-membered-ring (5-7-5) structure exhibits a semiconductor feature with a small indirect band gap of 0.13 eV. This study provides new insights for further exploration of self-assembled nanowires of rare-earth metals on silicon surfaces.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Chemistry, Physical
Soumyadipta Pal, Subarna Datta
Summary: Using ab initio calculation, the structural, electronic and magnetic properties of Co2Nb1+xZ1-x (x = 0, 0.25, 0.50) were systematically investigated. It was found that except for Co2NbSn, all compositions did not exhibit martensitic structural transition, which was associated with Jahn-Teller distortion of Co 3d orbitals near the Fermi level. The density of states for Co2NbSn in both tetragonal and 4 O orthorhombic structures were examined. Co2NbSn showed metallic character, while Co2NbGa, Co2NbIn, and off-stoichiometric alloys were predicted to have partial half-metallic character. Nb doping increased the total magnetic moment due to increased Nb-Co hybridization of d orbitals.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Multidisciplinary Sciences
S. T. Ahams, A. Shaari, R. Ahmed, N. F. Abdul Pattah, M. C. Idris, B. U. Haq
Summary: MAX phase materials display characteristics of both metal and ceramic, with metallic properties and high density of states, suitable for applications such as thermal shock refractories and electrical contact coatings.
SCIENTIFIC REPORTS
(2021)
Article
Materials Science, Multidisciplinary
Bruno Focassio, Gabriel R. Schleder, Marcio Costa, Adalberto Fazzio, Caio Lewenkopf
Summary: The study reveals that the two-dimensional amorphous bismuthene structures are topological insulators, with the stability of the topological phase being correlated with the strength of spin-orbit coupling and the size of the original topological gap. In terms of electronic transport properties, a conductance plateau of 2e(2)/h is found within the topological gap, along with Anderson localization onset in the trivial insulator phase.
Article
Chemistry, Multidisciplinary
Ernst D. Larsson, Valera Veryazov
Summary: Embedded-cluster models are important for accurate wave function methods in solids. The ab-initio model potential method, dividing the crystal into three fragments, has been successful in describing electronic structure in ionic solids. In this study, the convergence of electronic structure properties with respect to cluster size was analyzed using MgO crystal and Ni:MgO. It was demonstrated that larger cluster sizes result in similar electron density to the periodic model, making embedded-clusters a good alternative.
FRONTIERS IN CHEMISTRY
(2022)
Article
Physics, Fluids & Plasmas
Shuai Zhang, Valentin V. Karasiev, Nathaniel Shaffer, Deyan I. Mihaylov, Katarina Nichols, Reetam Paul, R. M. N. Goshadze, Maitrayee Ghosh, Joshua Hinz, Reuben Epstein, Stefan Goedecker, S. X. Hu
Summary: In this study, a wide-range equation-of-state (EOS) table for a CH1.72O0.37N0.086 quaternary compound was constructed using density-functional theory molecular-dynamics calculations. The results show that the compression ratio of the C-H-O-N resin is larger than that of CH polystyrene due to the presence of oxygen and nitrogen. However, other properties are similar between CHON and CH. Furthermore, radiation hydrodynamic simulations show that CHON outperforms CH as the ablator for laser-direct-drive target designs.
Article
Chemistry, Physical
Zhuoling Jiang, Kah-Meng Yam, Yee Sin Ang, Na Guo, Yongjie Zhang, Hao Wang, Chun Zhang
Summary: Based on first-principles calculations, this study reports the observation of half-integer conductance quantization in Cobalt-fulvalene sandwich nanowire. It reveals the important role of fulvalene molecules in influencing the electrical conductivity of Cobalt atoms, and demonstrates the potential application of this nanowire as a spin filter or spin valve device in spintronics technology.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Physics, Multidisciplinary
Memoona Mehmood, Muhammad Nasir Rasul, Altaf Hussain, Muhammad Amir Rafiq, Muhammad Nadeem Khan, Faisal Iqbal
Summary: The crystal structure, electronic, bonding, and optical properties of monoclinic and trigonal phases of LiBaPO4 compound were investigated using density functional theory. The study revealed differences in the properties of the two phases, with the P-O bond showing the highest strength. Optical properties suggest that the trigonal phase may be suitable for photovoltaic applications.
Article
Chemistry, Physical
Soumen Bhattacharyya, James F. Harrison
Summary: The theoretical investigation of the TiC molecule, consistent with recent experimental findings, reveals the complex bonding between Ti and C atoms involving double-pi and half-sigma bonds. The dipole moment and bonding of electronic states are significantly influenced by the 4s-4p occupation.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Dong Fan, Zhihao Wang, Maoye Yin, Hengshuai Li, Haiquan Hu, Feng Guo, Zhenbao Feng, Jun Li, Dong Zhang, Zhi Li, Minghui Zhu
Summary: Armchair X-N-4 nanoribbons (X-AN(4)NRs) and zigzag X-N-4 nanoribbons (X-ZN(4)NRs) were studied using first-principles calculations and molecular dynamics simulations. The results showed that the nanoribbons are thermodynamically stable and different transition metals and edge structures have an impact on their electronic structure. Some nanoribbons exhibit half-metallic properties, which have potential applications in spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Songge Yang, Guangchen Liu, Yu Zhong
Summary: The stability and electronic properties of five compounds in the LK-99 family were investigated through experimental and theoretical calculations. The results show the presence of isolated flat bands near the Fermi level in Cu-substituted LK-99 compounds, and significant lattice changes were observed. Despite higher electronic conductivity, the Cu-substituted LK-99 compounds still fall short of the conductivity levels observed in metals or advanced oxide conductors.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Engineering, Electrical & Electronic
F. Djali, T. Ouahrani, S. Hiadsi, M. R. Boufatah
Summary: This study presents the first attempt to investigate the thermoelectric properties of FeZrTe half-Heusler alloy through theoretical calculations. The phonon dispersion and crystal structures are obtained using density functional theory and finite displacement method. The results show that FeZrTe alloy is mechanically and dynamically stable in its type I structure, and has a semiconducting character with a band gap of 1.4 eV. The variations of thermoelectric properties with carrier concentration and temperature have been studied, indicating the potential for constructing an n-p couple for a thermoelectric device.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Green & Sustainable Science & Technology
Yiran Li, Mengling Lai, Minmin Hu, Shijun Zhao, Bin Liu, Ji-Jung Kai
Summary: This review summarizes the current understanding of the electronic and magnetic properties of two-dimensional (2D) transition metal carbides and/or nitrides (MXenes) from the perspectives of chemical compositions and structural configurations. The potential band-structure modifications and electronic applications of MXenes are emphasized. MXenes, as an important member of post-graphene 2D materials, are still under-explored but have shown promising electronic and magnetic properties.
SUSTAINABLE MATERIALS AND TECHNOLOGIES
(2022)
Article
Chemistry, Physical
Alessandro Difalco, Gabriele Barrera, Mauro Palumbo, Alberto Castellero, Marcello Baricco, Paola Maria Tiberto, Paolo Allia
Summary: This study investigates the magnetic and electronic properties of Co2ZrSn and Co2HfSn Heusler alloys through a combination of experimental and ab-initio investigations. The experimental results indicate that both alloys exhibit different ferromagnetic properties at different temperatures, transitioning from localized ferromagnetism to weak itinerant ferromagnetism. Ab-initio calculations show the presence of a half-metallic band gap in both compounds. The magnetic moments and band gap width are found to depend on the cell parameters.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Nanoscience & Nanotechnology
Purbajyoti Bhagowati, Ujjal Saikia, Munima B. Sahariah
Summary: Small nanoclusters of plasmonically superior titanium nitride were generated using ab initio molecular dynamics simulation within the density functional theory regime. These nanoclusters lack symmetry in the local environment compared to bulk TiN, but with increasing number of atoms, they exhibit properties similar to bulk TiN, suggesting their potential use as plasmonic materials. Electronic properties such as Bader charge, electron localization function, and density of states provide a deeper understanding of these nanoclusters.
Article
Materials Science, Ceramics
Shilpa Singh, Yogesh Sonvane, Kiril A. Nekrasov, Anatoliy Ya Kupryazhkin, Pankaj N. Gajjar, Sanjeev K. Gupta
Summary: In this study, the effect of pressure on the mechanical and optical properties of ThO2 and PuO2 was investigated using DFT + U with spin-orbit coupling. The results demonstrate that pressure has a significant impact on the mechanical and optical properties of both compounds, which is in agreement with experimental outcomes.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Electrochemistry
Himalay Kolavada, Shilpa Singh, Igor Lukacevic, P. N. Gajjar, Sanjeev K. Gupta
Summary: This study systematically investigates the structure, electronic properties, quantum capacitance, and surface storage charge of multi-layered delta-6 borophene using first-principles calculation. It reveals that delta-6 borophene exhibits metallic behavior and the quantum capacitance is higher for a thickness of four monolayers compared to graphene layered-based electrodes. The research also identifies preferred cathode and anode type electrode materials based on the thickness of the borophene layers. This study contributes to a better understanding of enhancing the quantum capacitance of borophene-based supercapacitors.
ELECTROCHIMICA ACTA
(2023)
Article
Chemistry, Multidisciplinary
Manushi J. Patel, Sanjeev K. Gupta, P. N. Gajjar
Summary: In this study, the electronic properties and crystal structures of CsPbI3 and CsPbBr3, completely inorganic perovskites, were investigated using density functional theory. It was found that the valence band region of CsPbI3 is mainly attributed to I-5p orbitals, while that of CsPbBr3 is mainly attributed to Br-4p orbitals. The static dielectric constant of CsPbI3 was higher than that of CsPbBr3, indicating lower carrier recombination rate. A red shift in the absorption coefficient was observed from Br to I in CsPbX3. The study also demonstrated that the efficiency of perovskite solar cells (PSCs) is influenced by the thickness of the absorber layer. The spectroscopic limited maximum efficiency (SLME) approach was used to predict the solar cell parameters of perovskite absorber layers at different thicknesses. The SLME approach showed higher efficiencies for CsPbI3 and CsPbBr3 absorber layers at thicknesses above 2.56 μm and 1.39 μm, respectively, compared to the Shockley-Queisser (SQ) limit. At an absorber thickness of 20 μm, the efficiencies of CsPbI3 and CsPbBr3 absorber layers calculated using the SLME approach were approximately 30.41% and 24.53%, respectively.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Condensed Matter
Jigneshkumar B. Barot, Shilpa Singh, Sanjeev K. Gupta, P. N. Gajjar
Summary: In this study, we conducted a first principles investigation of the structural, electronic, and optical properties of oxygen functionalized selenene and tellurene using density functional theory (DFT). We found that SeO and TeO monolayers exhibit direct band gap opening at the K-point, and applying moderate strain further enhances their suitability for optoelectronics applications. The analysis also suggests that these monolayers have potential for infrared (IR) detection and can serve as topological insulators for dielectric nanophotonics.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Energy & Fuels
Gaushiya A. Shaikh, David Cornil, Manzoor Ahmad Dar, Sanjeev K. Gupta, Rajeev Ahuja, P. N. Gajjar
Summary: This research investigates the potential of two-dimensional puckered silicon monosulfide (a-SiS) as an anode material for multivalent metal-ion batteries. It demonstrates the stability and high diffusion capability of the a-SiS nanosheet, as well as its improved storage performance when used with sodium, calcium, and aluminum ions.
Article
Chemistry, Physical
P. R. Parmar, S. J. Khengar, Yogesh Sonvane, P. B. Thakor
Summary: The structural, electronic, and optical properties of 2D van der Waals heterostructure PtSe2/GaSe with three different configurations were investigated using density functional theory. All three optimized structures showed positive phonon frequencies and hexagonal unit cells. PtSe2/GaSe exhibited semiconducting behavior with indirect Type-II bandgaps and consistent absorption from visible to ultraviolet region. The results suggest that PtSe2/GaSe could be used for photocatalytic hydrogen production and optoelectronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
P. R. Parmar, S. J. Khengar, Disha Mehta, Yogesh Sonvane, P. B. Thakor
Summary: This study examines the photovoltaic performance of van der Waals heterostructure (v-HS) PtS2/ZrS2 using density functional theory based on first-principle calculations. The most stable configuration of v-HS PtS2/ZrS2 is identified based on adhesion energy and phonon dispersion relation. The results show that v-HS PtS2/ZrS2 has enhanced absorption and improved photovoltaic performance compared to its constituent monolayers PtS2 and ZrS2.
NEW JOURNAL OF CHEMISTRY
(2023)
Proceedings Paper
Quantum Science & Technology
Maulesh D. Vala, Malhar Bhatt, Shivam Kansara, Yogesh Sonvane
Summary: In this study, the electronic properties and formation energy of the SbS2 monolayer with Frenkel and Schottky defects were analyzed using first principle calculations. The research observed changes in the electronic band structure and Density of States (DOS) for SbS2 monolayer with Frenkel and Schottky defects. The monolayer structure with Schottky defects displayed metallic behavior, while the Frenkel defect of SbS2 showed a small direct and indirect bandgap of 24 meV and 8 meV, respectively. The DOSs provided insights into the orbital behavior in the systems. The narrow bandgap of SbS2 in the Frenkel defect suggests its potential as a promising material in nano-electronics devices.
EMERGENT PHENOMENA IN QUANTUM MATERIALS, E-QMAT 2022
(2023)
Proceedings Paper
Quantum Science & Technology
S. J. Khengar, P. R. Parmar, P. B. Thakor
Summary: The structural, electronic, and optical properties of Janus AlInS2 Bilayer were calculated using first principle calculations. Janus AlInS2 exhibits a stable honey-comb structure with indirect bandgap semiconductor behavior. The bilayer is energetically favorable. Density of states (DOS) was calculated for Janus AlInS2 Bilayer, showing absorptions in the visible and ultraviolet regions, with prominent peaks of absorption coefficient in the ultraviolet region of approximately 10(5) cm(-1). Janus AlInS2 Bilayer has a high static refractive index. From the results, it is concluded that Janus AlInS2 Bilayer has a potential application in optoelectronic devices, such as coating material to increase reflectivity.
EMERGENT PHENOMENA IN QUANTUM MATERIALS, E-QMAT 2022
(2023)
Article
Materials Science, Multidisciplinary
Bindiya Babariya, Sanjeev K. Gupta, P. N. Gajjar
Summary: A systematic study was conducted on the structural and electronic properties of pristine 2D WSSe and chalcogen vacancy-defected monolayers near DFT. It was found that pristine WSSe has a semiconducting character with a direct band gap of 1.63 eV. Additionally, the monolayers with S-vc, Se-vc, and S-Se-vc also exhibit semiconducting characteristics with reduced band gaps. The monolayers show significant adsorption energy and charge transfer towards CH4, C3H8, and C4H10, indicating their potential as gas sensors.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Sandip R. Kumavat, Yogesh Sonvane
Summary: In this study, the structural, electronic, charge transport, and optical properties of lead-free 2D hybrid halide perovskites, MASnBr(3) and BAMASn(2)Br(7) monolayers, were explored. It was found that mechanical strain engineering can be used to optimize the bandgap of these materials. Moreover, they exhibited high carrier mobility and optical activity, making them promising candidates for photovoltaic and optoelectronic device applications.
Article
Physics, Condensed Matter
Disha Mehta, Yashasvi Naik, Nidhi Modi, P. R. Parmar, P. B. Thakor
Summary: The structural, electronic, and optical characteristics of hexagonal Janus X-Ga-Al-Y (X, Y--S and Te) monolayers have been evaluated using density functional theory. The results indicate that these monolayers exhibit semiconductor behavior, with high absorption in the UV region, making them promising for applications in UV absorbers and optoelectronic devices. Additionally, they show potential as efficient photocatalysts for hydrogen production.
SOLID STATE COMMUNICATIONS
(2023)
Article
Chemistry, Applied
Rahulkumar P. Jadav, Pushkar Mishra, Sandip Kumavat, Deobrat Singh, Rajeev Ahuja, Yogesh Sonvane
Summary: Two-dimensional (2D) materials, especially graphene, are widely studied for their high charge rate in batteries. MXene materials, with their dangling bonds on the surface, can have their physical/chemical properties tuned through functional groups, making them novel materials for battery electrochemical performance. The ab-initio molecular dynamics study using density functional theory reveals that the Hf3C2F2 monolayer has a stable structure, metallic nature, and low diffusion energy barrier, making it a potential anode material for rechargeable storage devices.
BIOINTERFACE RESEARCH IN APPLIED CHEMISTRY
(2023)
