Density-functional-theory calculations of structural and electronic properties of vacancies in monolayer hexagonal boron nitride (h-BN)
Sign Up to like & getrecommendations! Published in 2019 at "Computational Condensed Matter"
DOI: 10.1016/j.cocom.2018.e00354
Abstract: Abstract We have carried out the density functional theory calculations of vacancies in monolayer h-BN. We model five configurations, two configurations of monovacancies ( V B and V N ) and three configurations ( V… read more here.
Keywords: vacancies monolayer; theory calculations; density functional; dangling bond ... See more keywords
Adsorption of gas molecules on armchair AlN nanoribbons with a dangling bond defect by using density functional theory
Sign Up to like & getrecommendations! Published in 2017 at "Materials Chemistry and Physics"
DOI: 10.1016/j.matchemphys.2016.10.058
Abstract: Abstract In this paper, the adsorption of gas molecules (CO, NO, O 2 , CO 2 , and NO 2 ) on armchair aluminum nitride nanoribbons (AAlNNRs) with a dangling bond defect has been investigated… read more here.
Keywords: dangling bond; adsorption; gas; bond defect ... See more keywords
Dangling bond formation on COF nanosheets for enhancing sensing performances
Sign Up to like & getrecommendations! Published in 2023 at "Chemical Science"
DOI: 10.1039/d3sc00562c
Abstract: Dangling bond formation for COF materials in a rational manner is an enormous challenge, especially through post-treatment which is a facile strategy while has not been reported yet. In this work, a “chemical scissor” strategy… read more here.
Keywords: dangling bond; bond formation; formation cof; bond ... See more keywords
Carbon dangling-bond center (carbon Pb center) at 4H-SiC(0001)/SiO2 interface
Sign Up to like & getrecommendations! Published in 2020 at "Applied Physics Letters"
DOI: 10.1063/1.5143555
Abstract: We identify a carbon dangling-bond center intrinsically formed at thermally oxidized 4H-SiC(0001)/SiO2 interfaces. Our electrically detected-magnetic-resonance spectroscopy and first-principles calculations demonstrate that this center, which we name “the PbC center,” is formed at a carbon… read more here.
Keywords: dangling bond; sic 0001; carbon; bond center ... See more keywords
Tuning the electronic properties of highly anisotropic 2D dangling-bond-free sheets from 1D V2Se9chain structures.
Sign Up to like & getrecommendations! Published in 2020 at "Nanotechnology"
DOI: 10.1088/1361-6528/abc6de
Abstract: True one-dimensional (1D) van der Waals materials can form two-dimensional (2D) dangling-bond-free anisotropic surfaces. Dangling bonds on surfaces act as defects for transporting charge carriers. In this study, we consider true 1D materials to be… read more here.
Keywords: bandgap; dangling bond; direct bandgap; interchain distance ... See more keywords
Vibration-Driven Self-Doping of Dangling-Bond Wires on Si(553)-Au Surfaces.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review letters"
DOI: 10.1103/physrevlett.124.146802
Abstract: Density-functional theory is used to explore the Si(553)-Au surface dynamics. Our study (i) reveals a complex two-stage order-disorder phase transition where with rising temperature first the ×3 order along the Si step edges and, subsequently, the… read more here.
Keywords: dangling bond; driven self; self doping; doping dangling ... See more keywords
Tracing the Si Dangling Bond Nanopathway Evolution ina-SiNx:H Resistive Switching Memory by the Transient Current
Sign Up to like & getrecommendations! Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano13010085
Abstract: With the big data and artificial intelligence era coming, SiNx-based resistive random-access memories (RRAM) with controllable conductive nanopathways have a significant application in neuromorphic computing, which is similar to the tunable weight of biological synapses.… read more here.
Keywords: sinx resistive; switching memory; resistive switching; dangling bond ... See more keywords