A first-principles study of the electronic and optical properties of monolayer α-PbO
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.02.022
Abstract: Abstract In the present paper, we studied the structural, electronic and optical properties of monolayer α-PbO by performing first-principles calculations based on density functional theory. By analyzing electronic properties, we found that this monolayer in… read more here.
Keywords: first principles; monolayer pbo; properties monolayer; electronic optical ... See more keywords
Strain effect on the electronic and transport properties of monolayer hybrid zigzag graphene nanoribbon formed with graphane and fluorographane: Insight from first-principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137815
Abstract: Abstract We investigate the electronic and transport properties of hybrid ZGNRs under applied strain, which are formed by simultaneously substituting GANR’s and FGANR’s into both edge parts of ZGNRs, using density functional theory and nonequilibrium… read more here.
Keywords: transport properties; transport; effect electronic; properties monolayer ... See more keywords
Strain-dependent electronic structure and optical properties of monolayer indium selenide: A density functional + tight-binding model + many-body perturbation theory study
Sign Up to like & getrecommendations! Published in 2019 at "FlatChem"
DOI: 10.1016/j.flatc.2019.100092
Abstract: Abstract In this work we systematically investigate the impact of lateral strain on the electronic structure and optical properties of monolayer indium selenide (InSe) and its atomic origin with density functional theory, tight-binding models and… read more here.
Keywords: properties monolayer; structure optical; strain; optical properties ... See more keywords
Optical anisotropy and strain tunable optical, electronic and structural properties in monolayer GeP: A computational study
Sign Up to like & getrecommendations! Published in 2019 at "Physica E: Low-dimensional Systems and Nanostructures"
DOI: 10.1016/j.physe.2019.04.025
Abstract: Abstract This paper studies the structural, electronic and optical properties of a new group IV-V two-dimensional (2D) material GeP under the influence of different strains by using the first-principles calculations. The strains discussed in this… read more here.
Keywords: tensile strain; properties monolayer; monolayer gep; strain ... See more keywords
Tuning electronic and optical properties of monolayer PdSe2 by introducing defects: first-principles calculations
Sign Up to like & getrecommendations! Published in 2020 at "Scientific Reports"
DOI: 10.1038/s41598-020-60949-9
Abstract: Based on the density functional theory, the electronic and optical properties of pristine monolayer PdSe2 with Pd or Se vacancy-defect are investigated. Our results show that the Se defect is energetically more favorable than that… read more here.
Keywords: optical properties; electronic optical; introducing defects; monolayer pdse2 ... See more keywords
Temperature-dependent properties of monolayer MoS2 annealed in an Ar diluted S atmosphere: an experimental and first-principles study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Materials Chemistry C"
DOI: 10.1039/c7tc03672h
Abstract: In this work, the effects of annealing temperature on the structural and optical properties of monolayer MoS2 were examined in detail based on experimental and theoretical studies. The monolayer MoS2 was annealed in an argon… read more here.
Keywords: temperature; mos2 annealed; mos2; monolayer mos2 ... See more keywords
Assessment of the mechanical properties of monolayer graphene using the energy and strain-fluctuation methods
Sign Up to like & getrecommendations! Published in 2018 at "RSC Advances"
DOI: 10.1039/c8ra02967a
Abstract: Molecular statics and dynamics simulations were performed to investigate the mechanical properties of a monolayer graphene sheet using an efficient energy method and strain-fluctuation method. Using the energy method, we observed that the mechanical properties… read more here.
Keywords: monolayer graphene; energy; mechanical properties; strain fluctuation ... See more keywords
Strain induced valley degeneracy: a route to the enhancement of thermoelectric properties of monolayer WS2
Sign Up to like & getrecommendations! Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra04470a
Abstract: Strain induced valley degeneracy results enhancement of thermoelectric properties of monolayer WS2. Electron valleys and hole valleys become degenerate by applying compressive and tensile strain, respectively. read more here.
Keywords: strain induced; enhancement thermoelectric; properties monolayer; valley degeneracy ... See more keywords
Manipulating the electronic structure and physical properties in monolayer Mo2I3Br3via strain and doping.
Sign Up to like & getrecommendations! Published in 2022 at "Nanoscale"
DOI: 10.1039/d2nr01002j
Abstract: Identifying new two-dimensional intrinsic ferromagnets with high transition temperatures is a key step of improving device performance. Here we used first-principles calculations to demonstrate that the monolayer Janus Mo2I3Br3 is an intrinsic ferromagnetic bipolar semiconductor… read more here.
Keywords: monolayer mo2i3br3; strain; properties monolayer; manipulating electronic ... See more keywords
Modulating the electronic and optical properties of monolayer arsenene phases by organic molecular doping.
Sign Up to like & getrecommendations! Published in 2017 at "Nanotechnology"
DOI: 10.1088/1361-6528/aa9430
Abstract: Recently, arsenene monolayer structure of the arsenic with two phases has displayed semiconducting behavior. We have systematically investigated the electronic and optical properties of single-layer arsenene with two types of functionalized organic molecules; an electrophilic… read more here.
Keywords: modulating electronic; optical properties; electronic optical; arsenene phases ... See more keywords
Impact of Uniaxial Strain on Electronic and Transport Properties of Monolayer α-GeTe.
Sign Up to like & getrecommendations! Published in 2020 at "Nanotechnology"
DOI: 10.1088/1361-6528/aba5b9
Abstract: Density functional theory calculations are performed to explore the electronic and transport properties of monolayer α-GeTe under uniaxial strains. It is found that monolayer α-GeTe has an indirect band gap of 1.75eV, and exhibits the… read more here.
Keywords: monolayer gete; transport properties; uniaxial strain; strain ... See more keywords