Article
Chemistry, Physical
Y. T. Singh, P. K. Patra, Nguyen N. Hieu, D. P. Rai
Summary: In this study, the electronic and mechanical properties of Boron (B) doped (6,1) SWCNT in zigzag and armchair pattern were investigated using Density Functional Theory (DFT) and ab initio Molecular Dynamics (MD) simulations. The DFT calculations revealed the dependence of the SWCNT's electronic properties on the doping pattern and concentration. Additionally, the mechanical response of the SWCNT tube varied significantly with different dopant concentrations and doping patterns.
SURFACES AND INTERFACES
(2022)
Article
Biochemistry & Molecular Biology
Faezeh Shiri, Forough Kalantari Fotooh, Mohammad Hossein Mosslemin, Razieh Mohebat
Summary: The study demonstrated that metal-decorated nanotubes enhance the efficiency of H2S adsorption, with Ni systems on SWCNTs being more effective at adsorbing and sensing H2S molecules.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Materials Science, Multidisciplinary
Zu-Quan Zhang, Jian-Sheng Wang
Summary: This theoretical study explores the bias-induced light emission and thermal radiation properties of metallic armchair carbon nanotubes with defects. It is found that defects enhance electroluminescence while reducing thermal radiation, with the diameter of the CNTs also affecting the radiation effects.
Article
Materials Science, Multidisciplinary
Lian-Lian Zhang, Jia-Rui Li, Di Zhang, Tong-Tong Xu, Wei-Bin Cui, Wei-Jiang Gong
Summary: In this paper, the band structure of the zigzag-edged ribbon of a bilayer photonic graphene is theoretically investigated, taking into account the presence of PT-symmetric imaginary potentials. The results show that these potentials have remarkable effects on the energy and topological properties of the edge states, and when interlayer level detuning is introduced, complex Dirac cones can arise.
RESULTS IN PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
A. Sahithi, K. Sumithra
Summary: The electronic effects of adsorbing nitrogen oxides on chemically modified graphene surfaces are studied using spin-polarized density functional calculations. Adsorption of paramagnetic oxides NO and NO2 leads to unique effects, including flat bands in the band structure, by inducing significant alterations in the electronic structure, primarily through adsorbate-adsorbent orbital mixing. These dispersionless bands result from stronger interactions between the gaseous molecules and the surface, ultimately turning some doped semiconducting surfaces into metallic ones.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Mechanics
Subrat Kumar Jena, S. Chakraverty, Mohammad Malikan, Francesco Tornabene
Summary: This article investigates the vibration characteristics of three different types of Single-Walled Carbon Nanotubes (SWCNTs) while considering the influences of surface energy and surface residual stresses. A refined beam theory, called one-variable shear deformation beam theory, is combined with Hamilton's principle to formulate the governing equations of the proposed model. The size-dependent behavior of the SWCNTs is addressed using Eringen's nonlocal elasticity theory.
MECHANICS BASED DESIGN OF STRUCTURES AND MACHINES
(2022)
Article
Crystallography
Yahaya Saadu Itas, Abdussalam Balarabe Suleiman, Chifu E. Ndikilar, Abdullahi Lawal, Razif Razali, Ismail Ibrahim Idowu, Mayeen Uddin Khandaker, Pervaiz Ahmad, Nissren Tamam, Abdelmoneim Sulieman, Mohammad Rashed Iqbal Faruque
Summary: This study calculated the optical refractive constants of (5, 5) SWBNNT and (5, 5) SWCNT systems in both parallel and perpendicular directions. It also extended the optical behaviors of the nanotubes to perpendicular directions and investigated the effects of diameter on optical properties. The results showed that (5, 5) SWBNNT had the best optical reflection, while (5, 5) SWCNT had the best optical refraction. The study observed new features in both nanotubes in perpendicular directions due to new optical band gaps.
Article
Materials Science, Multidisciplinary
Pankaj Kumar, Debesh R. Roy
Summary: A first principle investigation of two-dimensional alkaline-earth carbides (M2C; M = Mg, Ca, Sr, Ba) materials is reported for the first time. The investigation included the study of their structural, electronic, and mechanical properties. The compounds were found to be dynamically and energetically stable, metallic in behavior except for Ba2C compound, and showed potential applications as hard conductors based on their good metallicity and hardness.
Article
Physics, Multidisciplinary
Vajiheh Allahverdinejad Sarab, Tayebeh Movlarooy
Summary: In this paper, the stability and electronic properties of double-walled ZnO nanotubes (DWZnONTs) were investigated using density functional theory (DFT) with the SIESTA package. The results show that the (n,n)@(n + 5,n + 5) and (n,0)@(n + 8,0) DWZnONTs with increasing inner and outer tube diameters and inter-wall distances are the most stable structures. All zigzag and armchair nanotubes are found to be semiconductors with a direct bandgap. It is also observed that the value of the bandgap increases with increasing inner and outer tube diameters and inter-wall distances, and remains almost constant at higher inter-wall distances. The results suggest that the inter-wall coupling affects the energy gap in semiconducting DWZnONTs, which depends on the structure of the inner and outer walls. These findings can contribute to future experimental studies.
CHINESE JOURNAL OF PHYSICS
(2023)
Article
Chemistry, Physical
Chanukorn Tabtimsai, Banchob Wanno
Summary: The study investigated the adsorption properties of 5-fluorouracil (5FU) drug on pristine and doped boron nitride nanotubes (BNNT), finding that doping with Sc and Ti atoms can enhance the adsorption ability of BNNTs towards 5FU molecule. Thermodynamic analyses showed that the interactions between 5FU molecule and Sc- and Ti-doped BNNTs are exothermic and spontaneous processes. Electronic properties revealed that Sc and Ti doping can improve the sensitivity of BNNTs to 5FU molecule.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Razieh Hosseini, Tayebeh Movlarooy, Adeleh Vatankhahan
Summary: In this study, the stability and electronic properties of double-walled Aluminum-Nitride nanotubes were investigated using density functional theory, revealing the most stable structures and the increased bandgap with increasing inter-wall distances.
MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS
(2022)
Article
Engineering, Electrical & Electronic
Somayeh Gholami Rudi, Samaneh Soleimani-Amiri
Summary: Bilayer armchair graphene nanoribbons (BAGNRs) have been widely studied as building blocks of photodetectors. This study investigates the performance of BAGNR photodetectors with perfect and Stone-Wales (SW) defected channels, and explores the effect of defects on device performance.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Alexander Ponomarev, Valeriy Egorushkin, Nadezhda Bobenko, Maksym Barabashko, Anastasiya Rezvanova, Anna Belosludtseva
Summary: This study investigates the structural disorder and temperature behavior of specific heat in multi-walled carbon nanotubes (MWCNTs) and develops a thermodynamic theory for the formation of zigzag-armchair domain structures during nanotube synthesis. The experimental results demonstrate the influence of structural disorder on the temperature behavior of specific heat, with a domain size estimated at approximately 40 nm. The decrease in heat capacity is attributed to this size effect. These findings provide valuable insights for controlling the thermal properties of nanotubes and developing thermoelectric, thermal interface materials, and nanofluids based on them.
Article
Chemistry, Physical
Andrea M. Oyarzun-Aravena, Catalina Gottschalk-Ojeda, Ivan Moya-Barria, Fernando Vallejos-Burgos
Summary: This study investigates the reactions of small graphene clusters containing armchair edges with H2O and CO2, compares the differences between armchair and zigzag sites, and analyzes the mechanistic comparisons regarding carbon reactions with H2O and CO2. The results show that adsorption and desorption processes differ between armchair and zigzag sites, and chemisorption is favored on zigzag sites for CO2 reaction. Additionally, the study finds that stable functional groups can be directly formed on armchair sites without active site deactivation.
Article
Nanoscience & Nanotechnology
Mehrzad Beyranvand, Tayebeh Movlarooy, Fatemeh Badieian Baghsiyahi
Summary: The transition metals doped aluminum nitride (Al, TM)N diluted magnetic semiconductor (DMS) is a promising application in spintronics due to its high Curie temperature. This study investigates the electronic and magnetic properties of pure and doped aluminum nitride nanosheets using spin-polarized density functional theory. Results show that doped nanosheets exhibit half-metal or diluted magnetic semiconductor behavior, making them potential materials for spintronic applications. The doped nanosheets with certain transition metals have a high Curie temperature, indicating their potential as room-temperature ferromagnetic materials.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
