Understanding bond relaxation and electronic properties of T‐type WTe 2 /MoS 2 heterostructure using binding energy and bond charge models

2021 ◽  
Author(s):  
Hongrong Qiu ◽  
Hanze Li ◽  
Jiannan Wang ◽  
Yunhu Zhu ◽  
Maolin Bo
Keyword(s):  
Binding Energy ◽  
Electronic Properties ◽  
Bond Charge

scholarly journals Capturing excitonic and polaronic effects in lead iodide perovskites from many-body perturbation theory

2021 ◽  
Author(s):  
Pooja Basera ◽  
Arunima Singh ◽  
Deepika Gill ◽  
Saswata Bhattacharya
Keyword(s):  
Optical Properties ◽  
Perturbation Theory ◽  
Binding Energy ◽  
Electronic Properties ◽  
Effective Mass ◽  
Exciton Binding Energy ◽  
Many Body ◽  
Energy Materials ◽  
Lead Iodide ◽  
Many Body Perturbation Theory

Lead iodide perovskites have attracted considerable interest as promising energy-materials. However, till date, several key electronic properties such as optical properties, effective mass, exciton binding energy and the radiative exciton...

Synchrotron Photoemission Studies of Surfaces and Overlayers

1988 ◽  
Vol 143 ◽  
Author(s):  
T.-C. Chiang
Keyword(s):  
High Resolution ◽  
Binding Energy ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Chemical Shifts ◽  
Quantitative Description ◽  
Photoemission Spectroscopy ◽  
Electronegativity Difference ◽  
Model Structures ◽  
Reference Samples

AbstractHigh-resolution core-level photoemission spectroscopy allows the distinction of atoms in different layers and in inequivalent sites by their binding energy shifts. By comparison with model structures and reference samples, the number of atoms in each distinct chemical configuration can be determined. The chemical shifts induced by adsorption can be correlated with the electronegativity difference between the substrate and the adsorbate atoms. These observations provide a quantitative description of the interaction and reaction between adsorbates and surfaces, and important information about the atomic structure and the electronic properties can be deduced. Results from several representative systems including the adsorption of In, Ag, and Sn on Si(100) will be discussed.

Arups Studies of the Interaction of Co with the Interface States for Strained-Layer Cu on Ru 0001)

1986 ◽  
Vol 83 ◽  
Author(s):  
J. E. Houston ◽  
C. H. F. Peden ◽  
P. J. Feibelman ◽  
D. R. Hamann
Keyword(s):  
Catalytic Activity ◽  
Binding Energy ◽  
Electronic Properties ◽  
Tensile Strain ◽  
Co Adsorption ◽  
Surface States ◽  
Direct Interaction ◽  
Interface States ◽  
Adsorption Properties ◽  
Chemical Behavior

ABSTRACTDuring the growth of the first monolayer, Cu has been shown to form in 2d islands pseudomorphic to the Ru 0001) surface under a tensile strain of -6%. The chemical behavior of such films has been found to be unlike that of either of the pure elements both from the standpoint of catalytic activity and molecular adsorption properties. In addition, these strainedlayer films have unique electronic properties. Specifically, we have identified a set of interface and surface states near the K point in the surface Brillioun zone. Here are shown new results concerning the behavior of the interface states with respect to CO adsorption. Specifically, CO is found to attenuate all Cu/Ru ARUPS structures except those due to the antibonding components of the interface states and these components move to higher binding energy with CO coverage. An analysis of these results, based on the properties of the interface states, indicates that there is negligible direct interaction between the CO orbitals and the metal d states. The increased bonding that is seen for CO on Cu/Ru compared to CO on Cu is suggested to result from an enchanced polarizability of the Cu 4s states due to the proximity of the Ru substate.

Methane Activation by (n=0, 1, 2; m= 1, 2): Reactivity Parameters, Electronic Properties and Binding Energy Analysis

2019 ◽  
Vol 4 (27) ◽  
pp. 7912-7921
Author(s):  
Telles Cardoso Silva ◽  
Maíra dos Santos Pires ◽  
Alexandre Alves de Castro ◽  
Lívia Clara Tavares Lacerda ◽  
Marcus Vinícius Juliaci Rocha ◽  
...  
Keyword(s):  
Binding Energy ◽  
Electronic Properties ◽  
Energy Analysis ◽  
Methane Activation ◽  
Binding Energy Analysis

A DFT study on structure, stabilities and electronic properties of double magnesium doped gold clusters

RSC Advances ◽  
2014 ◽  
Vol 4 (100) ◽  
pp. 56571-56581 ◽  
Author(s):  
Debajyoti Bhattacharjee ◽  
Bhupesh Kr. Mishra ◽  
Ramesh Ch. Deka
Keyword(s):  
Binding Energy ◽  
Electronic Properties ◽  
Gold Clusters ◽  
Dft Study ◽  
Structure And Stability ◽  
Au Clusters ◽  
Doped Clusters ◽  
The Stability

The doping of two Mg atoms on Au-clusters has considerable effects on the structure and stability of gold clusters. The doped clusters enhance the stability of pure Au-clusters as observed from the binding energy plot.

Binding energy and electronic properties in antimony clusters: Comparison with bismuth clusters

1989 ◽  
Vol 91 (5) ◽  
pp. 3100-3110 ◽  
Author(s):  
D. Rayane ◽  
P. Melinon ◽  
B. Tribollet ◽  
B. Cabaud ◽  
A. Hoareau ◽  
...  
Keyword(s):  
Binding Energy ◽  
Electronic Properties

A Molecular Full-Potential LMTO Calculation for Copper Clusters

1997 ◽  
Vol 11 (05) ◽  
pp. 161-169 ◽  
Author(s):  
Radhika Prosad Datta ◽  
Amitava Banerjea ◽  
Abhijit Mookerjee ◽  
A. K. Bhattacharyya
Keyword(s):  
Simulated Annealing ◽  
Binding Energy ◽  
Electronic Properties ◽  
Density Of States ◽  
Cluster Size ◽  
Binding Energies ◽  
Full Potential ◽  
Copper Clusters ◽  
Total Energies ◽  
Homo Lumo

We study the electronic properties of small (10–20 atoms) copper clusters using the newly-developed molecular full-potential linearized muffin-tin orbital two-centre-fit (TCF) method of Methfessel and van Schilfgaarde. The geometric structures of the clusters had earlier been determined by us through simulated annealing using the Equivalent Crystal Theory to compute total energies. We report the variation of the binding energy, as obtained from the TCF calculations, with cluster size and compare these to the binding energies determined, for the same structures, from the ECT. We also show the variation of the HOMO-LUMO gap with cluster size, and the pseudo-density of states for select cluster sizes.

scholarly journals First-Principles Studies on the Structural and Electronic Properties of As Clusters

Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1596 ◽  
Author(s):  
Jialin Yan ◽  
Jingjing Xia ◽  
Qinfang Zhang ◽  
Binwen Zhang ◽  
Baolin Wang
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Binding Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Size Dependent ◽  
Structural And Electronic Properties ◽  
Homo Lumo

Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2–24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As8 unit and As2 bridge are found to be dominant for the larger cluster Asn (n ≥ 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

scholarly journals ENHANCEMENT OF GRAPHENE BINDING ENERGY BY Ti 1ML INTERCALATION BETWEEN GRAPHENE AND METAL SURFACES

2012 ◽  
Vol 11 ◽  
pp. 139-144
Author(s):  
TOMOAKI KANEKO ◽  
HIROSHI IMAMURA
Keyword(s):  
Binding Energy ◽  
Total Energy ◽  
Electronic Properties ◽  
Metal Surface ◽  
First Principles ◽  
Metal Surfaces ◽  
Energy Calculations ◽  
Metal Atoms ◽  
Structural And Electronic Properties

We theoretically investigate the effects of intercalation of a thin Ti layer between graphene (Gr) and metal surface ( Au , Ag , Al , Pt , and Pd ) on structural and electronic properties by using the first-principles total energy calculations. We find that the strongest binding energy is realized when 1 monolayer (ML) of Ti is intercalated between Gr and a metal surface independent of the metal atoms, which is 0.08-0.15 eV larger than that for Gr absorbed on a Ti (0001) surface. As the number of Ti layers increases, the binding energy monotonically decreases and converges to that for Gr adsorbed onto the Ti surface. We show that the origin of the enhancement of binding energy can be classified into two classes by considering the affinity of Ti for the metal surfaces.

ELECTRONIC STRUCTURE OF ASSEMBLED CLUSTERS WITHIN THE STABILIZED JELLIUM MODEL

1996 ◽  
Vol 03 (01) ◽  
pp. 1001-1006
Author(s):  
HENRIK GRÖNBECK ◽  
ARNE ROSÉN
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Fermi Level ◽  
Electronic Properties ◽  
Closed Shell ◽  
Building Blocks ◽  
Jellium Model

The electronic structure of assembled closed shell clusters have been analyzed using a spherical, stabilized jellium description of the clusters. The effects of including stabilization terms to the jellium model were investigated by calculating the properties of cluster dimers, (Na20)2 and ( Cu 20)2. In addition, the electronic properties of a material consisting of closed shell Al 12X clusters, where X is C or Si, were investigated using a model of six clusters. The large gap at the Fermi level present for the building blocks was also found to appear for the cluster-assembled material. The binding energy of the clusters in the cluster-assembled material was compared with that of an atomic Al lattice.

Sign in / Sign up

Export Citation Format

Share Document