Browsing Photonics / Fotonik by Subject "Density functional theory"
Now showing items 1-9 of 9
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Adsorption and diffusion characteristics of lithium on hydrogenated α- and β-silicene
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017-08)Using first-principles density functional theory calculations, we investigate adsorption properties and the diffusion mechanism of a Li atom on hydrogenated single-layer α- and β-silicene on a Ag(111) surface. It is found ... -
Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism
(Elsevier, 2017-04)Low-dimensional Poly 3-hexylthiophene-2,5-diyl (P3HT) structures that serve efficient exciton dissociation in organic solar cells, play a major role in increasing the charge collection, and hence, the efficiency of organic ... -
Few-layer MoS2 as nitrogen protective barrier
(IOP Publishing, 2017-09)We report experimental and theoretical investigations of the observed barrier behavior of few-layer MoS2 against nitrogenation. Owing to its low-strength shearing, low friction coefficient, and high lubricity, MoS2 exhibits ... -
Fundamental mechanisms responsible for the temperature coefficient of resonant frequency in microwave dielectric ceramics
(Wiley, 2017-04)The temperature coefficient of resonant frequency (τf) of a microwave resonator is determined by three materials parameters according to the following equation: τf=−(½ τε + ½ τμ + αL), where αL, τε, and τμ are defined as ... -
h-AlN-Mg(OH)2 van der Waals bilayer heterostructure: Tuning the excitonic characteristics
(American Physical Society, 2017-02)Motivated by recent studies that reported the successful synthesis of monolayer Mg(OH)2 [Suslu, Sci. Rep. 6, 20525 (2016)2045-232210.1038/srep20525] and hexagonal (h-)AlN [Tsipas, Appl. Phys. Lett. 103, 251605 (2013)APPL ... -
Single layer PbI2: Hydrogenation-driven reconstructions
(Royal Society of Chemistry, 2016)By performing density functional theory-based calculations, we investigate how a hydrogen atom interacts with the surfaces of monolayer PbI2 and how one- and two-side hydrogenation modifies its structural, electronic, and ... -
Structural changes in a Schiff base molecular assembly initiated by scanning tunneling microscopy tip
(IOP Publishing, 2016-07)We report the controlled self-organization and switching of newly designed Schiff base (E)-4-((4-(phenylethynyl) benzylidene) amino) benzenethiol (EPBB) molecules on a Au (111) surface at room temperature. Scanning tunneling ... -
Ultra-thin ZnSe: Anisotropic and flexible crystal structure
(Elsevier, 2017-07)By performing density functional theory-based calculations, we investigate the structural, electronic, and mechanical properties of the thinnest ever ZnSe crystal [11]. The vibrational spectrum analysis reveals that the ... -
α-Silicene as oxidation-resistant ultra-thin coating material
(Beilstein-Institut Zur Forderung der Chemischen Wissenschaften, 2017)By performing density functional theory (DFT)-based calculations, the performance of a-silicene as oxidation-resistant coating on Ag(111) surface is investigated. First of all, it is shown that the Ag(111) surface is quite ...
