scholarly journals Interface excitons inKrmNeNclusters: The role of electron affinity in the formation of electronic structure

2004 ◽  
Vol 69 (12) ◽  
Author(s):  
A. Kanaev ◽  
L. Museur ◽  
F. Edery ◽  
T. Laarmann ◽  
T. Möller
Keyword(s):  
Electronic Structure ◽  
Electron Affinity

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

Site-projected electronic structure of two-dimensional Ti3C2MXene: the role of the surface functionalization groups

2016 ◽  
Vol 18 (45) ◽  
pp. 30946-30953 ◽  
Author(s):  
Damien Magne ◽  
Vincent Mauchamp ◽  
Stéphane Célérier ◽  
Patrick Chartier ◽  
Thierry Cabioc'h
Keyword(s):  
Electronic Structure ◽  
Surface Functionalization ◽  
Chemical Bonding ◽  
Surface Groups ◽  
Two Dimensional ◽  
Object Level

The role of the surface groups in chemical bonding in two dimensional Ti3C2is evidenced at the nano-object level.

scholarly journals Stoichiometry and disorder influence over electronic structure in nanostructured VOx films

2021 ◽  
Vol 23 (1) ◽  
Author(s):  
A. D’Elia ◽  
S. J. Rezvani ◽  
N. Zema ◽  
F. Zuccaro ◽  
M. Fanetti ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Distorted Octahedral Geometry ◽  
Edge Structure ◽  
Distorted Octahedral ◽  
X Ray Absorption ◽  
Complex Matter ◽  
Nanometric Size

AbstractWe present and discuss the role of nanoparticles size and stoichiometry over the local atomic environment of nanostructured VOx films. The samples have been characterized in situ using X-ray absorption near-edge structure (XANES) spectroscopy identifying the stoichiometry-dependent fingerprints of disordered atomic arrangement. In vanadium oxides, the ligand atoms arrange according to a distorted octahedral geometry depending on the oxidation state, e.g. trigonal distortion in V2O3 and tetragonal distortion in bulk VO2. We demonstrate, taking VO2 as a case study, that as a consequence of the nanometric size of the nanoparticles, the original ligands symmetry of the bulk is broken resulting in the coexistence of a continuum of distorted atomic conformations. The resulting modulation of the electronic structure of the nanostructured VOx as a function of the oxygen content reveals a stoichiometry-dependent increase of disorder in the ligands matrix. This work shows the possibility to produce VOx nanostructured films accessing new disordered phases and provides a unique tool to investigate the complex matter.

Tight Binding Modeling of Properties Related to Field Emission from Nanodiamond Clusters

2000 ◽  
Vol 621 ◽  
Author(s):  
Denis A. Areshkin ◽  
Olga A. Shenderova ◽  
Victor V. Zhirnov ◽  
Alexander F. Pal ◽  
John J. Hren ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Field Emission ◽  
Density Of States ◽  
Electron Affinity ◽  
Potential Distribution ◽  
Tight Binding ◽  
Matrix Elements ◽  
Energy States ◽  
Bulk Diamond ◽  
Modeling Of Properties

ABSTRACTThe electronic structure of nanodiamond clusters containing between 34 and 913 carbon atoms was calculated using a tight-binding Hamiltonian. All clusters had shapes represented by an octahedron with (111) facets with the top and the bottom vertices truncated to introduce (100) surfaces. The tight-binding Hamiltonian consisted of environment-dependent matrix elements, and C-H parameters fit to reproduce energy states of the cyclic C6 and methane. The calculations predict a density of states similar to bulk diamond for clusters with radii greater than ∼2.5nm, and insignificant differences in the potential distribution between the clusters and bulk diamond for radii greater than ∼1nm. Hydrogen passivated nanodiamond clusters are estimated to have an electron affinity of approximately -1.8 eV.

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