Switching the Electronic Properties of ZnO Surfaces with Negative T‐Type Photochromic Pyridyl‐dihydropyrene Layers and Impact of Fermi Level Pinning
Sign Up to like & getrecommendations! Published in 2019 at "Advanced Materials Interfaces"
DOI: 10.1002/admi.201900211
Abstract: DOI: 10.1002/admi.201900211 applications,[1–5] such as light-emitting/ sensing structures[6,7] and organic fieldeffect transistors (OFET).[2] Substantial efforts have been devoted to engineering the interfaces with regard to their energy level alignment in order to tune interfacial energy… read more here.
Keywords: energy; level alignment; level; energy level ... See more keywords
Electronic Properties of Copper(I) Thiocyanate (CuSCN)
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DOI: 10.1002/aelm.201600378
Abstract: With the emerging applications of copper(I) thiocyanate (CuSCN) as a transparent and solution-processable hole-transporting semiconductor in numerous opto/electronic devices, fundamental studies that cast light on the charge transport physics are essential as they provide insights… read more here.
Keywords: cuscn; copper thiocyanate; electronic properties; thiocyanate cuscn ... See more keywords
Synthesis and Electronic Properties of Triperyleno[3.3.3]Propellanes: Towards Two-Dimensional Electronic Structures.
Sign Up to like & getrecommendations! Published in 2019 at "ChemPlusChem"
DOI: 10.1002/cplu.201800614
Abstract: Threefold symmetric triperyleno[3.3.3]propellanes (TPRPs), which are composed of three perylene units peri-fused on [3.3.3]proppellane, have been synthesized and their electronic properties characterized. Unsubstituted TPRP assembles into two-dimensional honeycomb-like networks. TPRP displays a bathochromic-shifted absorption band… read more here.
Keywords: properties triperyleno; synthesis electronic; triperyleno propellanes; propellanes towards ... See more keywords
Thiophene-Fused Naphthodiphospholes: Modulation of the Structural and Electronic Properties of Polycyclic Aromatics by Precise Fusion of Heteroles.
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DOI: 10.1002/cplu.202000800
Abstract: For polycyclic aromatics with heterole-fused structures, the orientation of fused heterole rings as well as the geometry of their fused structures has a large impact on the physicochemical properties. In this study, a series of… read more here.
Keywords: polycyclic aromatics; structural electronic; electronic properties; fused naphthodiphospholes ... See more keywords
N‐doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence
Sign Up to like & getrecommendations! Published in 2018 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.25562
Abstract: We theoretically characterize a series of substituted cycloparaphenylene nanohoops to study the effect of incorporating an electron-withdrawing group into their cyclic structure. We systematically vary the nature, position, and number of nitrogen-containing acceptor groups in… read more here.
Keywords: tuning electronic; properties applications; doped cycloparaphenylenes; applications thermally ... See more keywords
First‐principles study of the atomic structures, electronic properties, and surface stability of BaTiO3 (001) and (011) surfaces
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DOI: 10.1002/sia.6688
Abstract: The atomic structures, electronic properties, and surface stability of (001) and (011) surfaces of BaTiO3 are studied by first‐principles calculations. Four differently terminated BaTiO3 surfaces are considered in this study, including (001)‐BaO, (001)‐TiO2, (011)‐BaTiO, and… read more here.
Keywords: 011 surfaces; 001 011; surface; atomic structures ... See more keywords
Site-Specific Electronic Properties of [Ag25 (SR)18 ]- Nanoclusters by X-Ray Spectroscopy.
Sign Up to like & getrecommendations! Published in 2021 at "Small"
DOI: 10.1002/smll.202005162
Abstract: Silver nanoclusters (NCs) are of significant interest owing to their interesting structural, electronic, and catalytic properties. Among these NCs, Ag25 (SR)18 is particularly attractive due to its identical geometry as its Au counterpart, Au25 (SR)18… read more here.
Keywords: specific electronic; site specific; electronic properties; site ... See more keywords
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects
Sign Up to like & getrecommendations! Published in 2017 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-017-2085-z
Abstract: We present in this work density functional theory calculations of the structural and electronic properties of (PbS)n nanoparticles with n = 4–32. Particular care has been taken on the correct description of their electronic structure by using… read more here.
Keywords: density functional; structural electronic; orbit coupling; electronic properties ... See more keywords
Pressure-induced improvement in symmetry and change in electronic properties of SnSe
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-017-3494-6
Abstract: To explore the structural and electronic properties of SnSe under pressure, we applied hydrostatic pressure from 0 to 8 GPa to a fully relaxed SnSe cell sample based on plane-wave pseudopotential density functional theory. The calculated… read more here.
Keywords: properties snse; density; electronic properties; symmetry ... See more keywords
Electronic properties and reactivity of oxidized graphene nanoribbons and their interaction with phenol
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-05002-w
Abstract: The effect of the oxidized functional groups on the structural, electronic, and reactivity properties of armchair graphene nanoribbons has been investigated in the framework of the density functional theory. The presence of functional groups near… read more here.
Keywords: graphene nanoribbons; oxidized graphene; interaction; properties reactivity ... See more keywords
Microscopic investigation of local structural and electronic properties of tungsten tetraboride: a superhard metallic material
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Materials Science"
DOI: 10.1007/s10853-018-3078-6
Abstract: Tungsten borides, such as tungsten tetraboride (WB4) exhibit a wide range of appealing physical properties, including superhardness, chemical inertness and electronic conductivity. Among the various tungsten borides, the most puzzling remains WB4, with its crystal… read more here.
Keywords: structural electronic; electronic properties; boron; tungsten tetraboride ... See more keywords