External Electric Field Effects on Electronic Properties of a Candidate Eco-friendly Biopolymer and Its Anticorrosive Properties in Acidic Media
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Engineering and Performance"
DOI: 10.1007/s11665-020-05328-1
Abstract: In the theoretical/computational section of this work, external electric field effects (EF) on some electronic characteristics (at molecular/atomic scale) of the chitosan-like molecular (as biopolymer) system are studied. These results show that the mechanism of… read more here.
Keywords: external electric; field effects; effects electronic; corrosion ... See more keywords
The effects of electronic structures of four benzodithiophene-based copolymers on their photovoltaic performances
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.10.005
Abstract: Abstract The electronic and structural properties of the four copolymers, PBDPQU, PBDPBT, PBDPDPP, and PBDPTP, are investigated by density functional theory and time-dependent density functional theory. The research purpose is to rationalize the relationship between… read more here.
Keywords: electronic structures; effects electronic; photovoltaic performances; benzodithiophene based ... See more keywords
Strain effects on the electronic, optical and electrical properties of Cu2ZnSnS4: DFT study
Sign Up to like & getrecommendations! Published in 2020 at "Heliyon"
DOI: 10.1016/j.heliyon.2020.e03713
Abstract: Based on the density functional theory and Boltzmann transport theory, we investigated electronic, electrical and optical properties of Kesterite CZTS under different strain conditions. Our results indicate that both biaxial compressive and tensile strain effects… read more here.
Keywords: strain effects; electronic optical; effects electronic; optical electrical ... See more keywords
Structural and compositional effects on the electronic excitation induced phase transformations in Gd2Ti2-yZryO7 pyrochlore
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2020.152278
Abstract: Abstract The isometric pyrochlore structure type A2B2O7 possesses a wide range of technological applications such as electrolytes in solid oxide fuel cell, thermal barrier coating, and nuclear waste form for actinides incorporation. Pyrochlore series Gd2Ti2-yZryO7… read more here.
Keywords: yzryo7 pyrochlore; gd2ti2 yzryo7; structural compositional; compositional effects ... See more keywords
Pressure effects on electronic, anisotropic elastic and thermal properties of Ti3AC2(ASi, Ge and Sn) by ab initio calculations
Sign Up to like & getrecommendations! Published in 2017 at "Results in physics"
DOI: 10.1016/j.rinp.2017.02.012
Abstract: Abstract The structural, electronic bonding characteristics, mechanical and thermal properties of Ti3AC2 (A Si, Ge and Sn) compounds under pressure from 0 GPa to 60 GPa are investigated by first-principles calculations. Whether under pressure or not, each… read more here.
Keywords: anisotropic elastic; effects electronic; properties ti3ac2; thermal properties ... See more keywords
Spin-orbit interaction effects on the electronic structure of coaxial quantum well wires
Sign Up to like & getrecommendations! Published in 2017 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2016.11.062
Abstract: Abstract The finite element method and effective mass approximation are used to investigate the simultaneous effects of SOI, electric and magnetic fields and quantum geometry on the energy and wave function of a cylindrical quantum… read more here.
Keywords: quantum; orbit interaction; effects electronic; spin orbit ... See more keywords
Buckling strain effects on electronic and optical aspects of penta-graphene nanostructure
Sign Up to like & getrecommendations! Published in 2019 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2019.106217
Abstract: Abstract Using the first principles calculations based on density functional theory (DFT), the effects of vertical compressive strain on the electronic and optical properties of the recently proposed 2D carbon allotrop namely penta-graphene are investigated.… read more here.
Keywords: penta graphene; effects electronic; electronic optical; buckling strain ... See more keywords
Mapping Bridge Conformational Effects on Electronic Coupling in Mo2-Mo2 Mixed-Valence Systems.
Sign Up to like & getrecommendations! Published in 2018 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.8b01056
Abstract: The large bridging ligand 9,10-anthracenedicarboxylate and its thiolated derivatives have been employed to assemble two dimolybdenum complex units and develop three Mo2 dimers, [Mo2(DAniF)3]2(μ-9,10-O2CC14H8CO2), [Mo2(DAniF)3]2(μ-9,10-OSCC14H8COS), and [Mo2(DAniF)3]2(μ-9,10-S2CC14H8CS2) (DAniF = N, N'-di( p-anisyl)formamidinate), for the study… read more here.
Keywords: mapping bridge; electronic coupling; effects electronic; mixed valence ... See more keywords
Spin–orbit effects on the electronic and optical properties of lead iodide
Sign Up to like & getrecommendations! Published in 2023 at "Applied Physics Letters"
DOI: 10.1063/5.0146397
Abstract: Lead iodide (PbI2) has gained much interest due to its direct electronic gap in the visible range and layered crystal structure. It has thereby been considered as a promising material for applications in atomically thin… read more here.
Keywords: effects electronic; lead iodide; orbit effects; spin orbit ... See more keywords
Oxygen effects on the electronic transport in stanene
Sign Up to like & getrecommendations! Published in 2021 at "Nanotechnology"
DOI: 10.1088/1361-6528/ac0e6b
Abstract: In this work, we study theoretically the structural, electronic and transport properties of oxidized stanene using a combination of density functional theory (DFT), quantum molecular dynamics and the Landauer–Büttiker theory for the ballistic transport. Our… read more here.
Keywords: oxygen effects; transport stanene; stanene; transport ... See more keywords
The quantum confinement effects on the electronic properties of monolayer GeS nanoribbon with tube-edged reconstruction
Sign Up to like & getrecommendations! Published in 2022 at "Nanotechnology"
DOI: 10.1088/1361-6528/ac70e7
Abstract: Monolayer α-phase GeS is promising for many novel applications due to its high carrier mobility and suitable band gap. Recently, the metal and nonmetal zigzag edges of monolayer α-phase GeS have been predicted to undergo… read more here.
Keywords: quantum confinement; effects electronic; ges nanoribbon; monolayer ges ... See more keywords