Article
Chemistry, Physical
Zhiwei Liu, Hongquan Liu, Jiaji Ma, Xiaoxuan Wang, Gang Li, Hanghui Chen
Summary: We provide design principles for inducing multiple topological states in oxide superlattices and show the existence of a strong topological insulator and multiple coexisting topological Dirac semi-metal states in a specific oxide superlattice.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Abdelazim M. Mebed, Muhammad Mushtaq, Muhammad Faizan, Riadh Neffati, Amel Laref, Sumegha Godara, Sana Maqbool
Summary: In this study, the adsorption of CO molecule on the (001) surface of Heusler alloy CrCoIrGa was investigated using DFT+U calculations. It was found that the surface retained the bulk atomic positions with no surface reconstruction, but had more spin-polarization and atomic moments due to the presence of unsaturated bonds. The most favorable adsorption configuration was found to be with the CO molecule adsorbed on the top of the Ir atom. This indicates a strong interaction (chemisorption) between the (001) surface and CO gas molecule, suggesting potential applications in gas sensing.
Article
Materials Science, Multidisciplinary
Manali Vivek, Jacek Goniakowski, Andres Santander-Syro, Marc Gabay
Summary: Angle-resolved photoemission spectroscopy experiments have revealed the presence of a nanometer-thin two-dimensional electron system (2DES) on the (001)-oriented surface of CaTiO3, despite being a band insulator. Our ab initio study indicates that oxygen defects drive the metallicity, while tiltings and rotations of the oxygen octahedra significantly influence the electronic structure and response to external strain deformations of the 2DES. The conduction subbands near the center of the Brillouin zone exhibit a mixed t2g-eg orbital character. TiO2 surface divacancy configurations agree well with experimental spectra.
Article
Chemistry, Physical
Junyi Liu, Zi Li, Xu Zhang, Gang Lu
Summary: This study employs first-principles calculations to investigate energy and charge transfer mechanisms in WS2/MoSe2 heterostructure, revealing that excitonic effects drive ultrafast energy and charge transfer. The research provides insights into exciton dynamics in vdW heterostructures and lays the groundwork for the rational design of novel vdW heterostructures for optoelectronic and photovoltaic applications.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Physics, Condensed Matter
Mounir Ould-Mohamed, Tarik Ouahrani, Alfonso Munoz, Daniel Errandonea
Summary: This paper presents a theoretical study on the structural stability and physical properties of newly synthesized Ag2WS4. The results show that Ag2WS4 is thermodynamically, mechanically, and dynamically stable in a tetragonal layered structure, and has potential applications in water splitting and optoelectronic devices.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
A. Amudhavalli, R. Rajeswarapalanichamy, R. Padmavathy, M. Manikandan, M. Santhosh, K. Iyakutti
Summary: The electronic structure, elastic, optical, and thermal properties of chalcopyrite solar cell compounds were systematically studied, showing their potential as effective candidates for solar cell devices. The materials displayed direct band gap semiconducting behavior and were found to be dynamically stable, with calculated lattice constants in good agreement with existing data. Additionally, the energy band gap was observed to increase with gallium concentration, indicating the possibility of tuning the properties for specific applications.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Abhishek Kundu, Baishanal Mandal, Biplab Maji, Debashis Adhikari
Summary: This study investigates the solvent-dependent chemodivergence in the nitrile reduction reaction using density functional theory (DFT). The results reveal that a polar protic solvent, isopropanol, promotes the formation of secondary amines through proton hopping, while a nonpolar solvent, n-hexane, inhibits the reaction and leads to the formation of primary amines.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Materials Science, Multidisciplinary
Yutao Xu, Yulin Wu, Yao Liu, Tao Wu
Summary: In this study, the adhesion strength, interface energy, interfacial fracture toughness, and electronic structure of Ag(001)/BaTiO3(001) interface were calculated using first-principles theory. It was found that the interface composed of TiO2-terminated BaTiO3 and Ag has higher adhesion work and interface fracture toughness, with the M 22 stacking model being the most stable.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
L. Debache, Y. Medkour, F. Djeghloul, K. Haddadi, S. Berri, M. Kharoubi, N. Bouarissa, N. Guechi, A. Roumili
Summary: Ab initio calculations based on density functional theory are used to investigate the mechanical, electronic, optical and transport properties of Ca5Si2N6 and Sr5Ge2N6 nitrides. The results show that these compounds are thermodynamically stable, with Ca5Si2N6 having the best stability. The electronic properties reveal that these nitrides are semiconductors, with Ca5Si2N6 having a direct energy gap of 3.55 eV. The optical response analysis suggests potential applications for Ca5Si2N6 and Sr5Ge2N6, and the thermo-electric properties indicate that these nitrides are favorable candidates for thermoelectric applications at low and room temperatures.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Dejan Zagorac, Jelena Zagorac, Milan Pejic, Branko Matovic, Johann Christian Schon
Summary: We report on a new class of ZnO/ZnS nanomaterials with improved electronic properties based on the wurtzite/sphalerite architecture. The semiconducting properties of these nanomaterials, including different polytypes and the effect of sulfur content on the band gap, have been investigated using theoretical methods.
Article
Physics, Condensed Matter
Tufan Roy, Masahito Tsujikawa, Masafumi Shirai
Summary: The study investigated the applicability of Heusler alloys in MgO-based magnetic tunnel junctions, as well as the electronic structure and interface states of Mn2RuZ alloys.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Nanoscience & Nanotechnology
Fatima Akhtar, Jaroslaw Dabrowski, Rasuole Lukose, Christian Wenger, Mindaugas Lukosius
Summary: This study demonstrates the importance of uniform growth in the fabrication of graphene devices by reporting on the growth of large-scale, high-quality monolayer graphene on semiconducting 8-inch Ge(110)/Si wafers using chemical vapor deposition. The quality of graphene is indicated by small FWHM of the Raman 2D band, low intensity ratio of the Raman D and G bands, and homogeneous SEM images. Hall measurements confirm the high mobility and low sheet resistance of the graphene. The difference in growth mechanisms between Ge(001) and Ge(110) is attributed to their unique surface geometries and complex reconstructions.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Guangming Wang, Benjamin Kincaid, Haihan Zhou, Abdulgani Annaberdiyev, M. Chandler Bennett, Jaron T. Krogel, Lubos Mitas
Summary: This study introduces new correlation consistent effective core potentials (ccECPs) for several elements, which provide a significant increase in accuracy for valence-only calculations. The importance of the AREP part in determining the overall quality of the ECP is confirmed.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Hassan Denawi, Panaghiotis Karamanis, Michel Rerat
Summary: This study examines the electronic and magnetic properties of YSZ doped with Er3+, revealing that Er3+:YSZ is a stable antiferromagnetic semiconductor with a wide band gap. The results are obtained through spin-polarized density functional theory calculations and represent the first report on the magnetic properties of Er3+:YSZ materials at any Er3+ concentration.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Andrea Cepellotti, Boris Kozinsky
Summary: This study introduces a new first principles electronic transport model that includes contributions from interband coupling and off-diagonal components, aiming to explain electronic transport behavior in narrow gap semiconductors. Experimental results show that interband tunneling dominates the electron transport dynamics at low doping concentrations.
MATERIALS TODAY PHYSICS
(2021)
