Tuning band gaps of BN nanosheets and nanoribbons via interfacial dihalogen bonding and external electric field

Nanoscale ◽  
2014 ◽  
Vol 6 (15) ◽  
pp. 8624-8634 ◽  
Author(s):  
Qing Tang ◽  
Jie Bao ◽  
Yafei Li ◽  
Zhen Zhou ◽  
Zhongfang Chen
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Band Gaps ◽  
Band Structures ◽  
Electronic Band ◽  
Dft Computations ◽  
Electronic Band Structures

DFT computations with dispersion corrections were performed to investigate dihalogen interactions and their effect on the electronic band structures of halogenated BN bilayers and aligned halogen-passivated zigzag BN nanoribbons (BNNRs).

Band Structures of Carbon Nanotubes with Nanoscale Periodic Pores Depending on their Circumferences

2003 ◽  
Vol 02 (01n02) ◽  
pp. 109-116
Author(s):  
Hiroyuki Takeda ◽  
Katsumi Yoshino
Keyword(s):  
Carbon Nanotubes ◽  
Tight Binding ◽  
Band Gaps ◽  
Band Structures ◽  
Electronic Band ◽  
Tight Binding Approximation ◽  
One Dimensional ◽  
Flat Bands ◽  
Porous Graphite ◽  
Electronic Band Structures

We theoretically evaluate the electronic band structures in carbon nanotubes with nanoscale periodic pores with a tight-binding approximation of π electrons, and demonstrate that band gaps of the carbon nanotubes with nanoscale periodic pores differ significantly from those of conventional carbon nanotubes. The band gaps of the carbon nanotubes with nanoscale periodic pores depend strongly on the size of pores and inter-pore distances. In some carbon nanotubes with nanoscale periodic pores, band gaps are constant as a function of their circumferences. In other ones, band gaps have the exact periodicity of three as a function of their circumferences. Those behaviors can be explained by taking properties of nanoscale periodic porous graphite into consideration. In some carbon nanotubes with relatively large nanoscale periodic pores, flat bands appear, which may cause singular properties about magnetism in one-dimensional porous carbon nanotubes.

Band structures and topological properties of twisted bilayer MoTe2 and WSe2

2021 ◽  
Vol 96 (12) ◽  
pp. 125874
Author(s):  
Guiqiang Yu ◽  
Lu Wen ◽  
Guoyu Luo ◽  
Yan Wang
Keyword(s):  
Electric Field ◽  
Twist Angle ◽  
Transition Metal Dichalcogenides ◽  
Limited Range ◽  
Topological Properties ◽  
Band Structures ◽  
Electronic Band ◽  
Vertical Electric Field ◽  
Metal Dichalcogenides ◽  
Electronic Band Structures

Abstract We calculate the electronic band structures and topological properties of twisted homobilayer transition metal dichalcogenides(t-TMDs), in particular, bilayer MoTe2 and WSe2 based on a low-energy effective continuum model. We systematically show how the twist angle, vertical electric field and pressure modify the band structures of t-TMDs, often accompanied by topological transitions.We find the variation of topological transitions mainly take place in a limited range of parameters. The electric field can efficiently tune the energy of the topmost second valence band to motify the Chern numbers of the topmost three valance bands. The topological property of the topmost first valance band can be modified by electric field and pressure, but doesn’t depend on twist angle. We show the band gap between the topmost second and third valance bands that both change from non-trivial to trivial closes at κ − -point of the moiré Brillouin zone.

Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations

2021 ◽  
Vol 575 (1) ◽  
pp. 11-17
Author(s):  
S. Krylova ◽  
I. Gudim ◽  
A. Aleksandrovsky ◽  
A. Vtyurin ◽  
A. Krylov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Phase-selective active sites on ordered/disordered titanium dioxide enable exceptional photocatalytic ammonia synthesis

2021 ◽  
Author(s):  
Jinsun Lee ◽  
Xinghui Liu ◽  
Ashwani Kumar ◽  
Yosep Hwang ◽  
Eunji Lee ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Active Sites ◽  
Rational Design ◽  
Ammonia Synthesis ◽  
Reduction Reaction ◽  
Band Structures ◽  
Electronic Band ◽  
Defect Sites ◽  
Electronic Band Structures ◽  
Reaction Routes

This work highlights the importance of a rational design for more energetically suitable nitrogen reduction reaction routes and mechanisms by regulating the electronic band structures with phase-selective defect sites.

Molecular Vibrations in the Exciton Theory for Molecular Aggregates. II. Dimeric Systems

1961 ◽  
Vol 14 (3) ◽  
pp. 344 ◽  
Author(s):  
EG McRae
Keyword(s):  
Absorption Spectrum ◽  
Perturbation Theory ◽  
Fluorescence Spectra ◽  
Numerical Calculations ◽  
Molecular Vibrations ◽  
Molecular Aggregates ◽  
Absorption And Fluorescence Spectra ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

The theory of Part I of this series (McRae 1961) is developed in detail for dimeric systems. The simplest possible theory of the exciton states for a system of two non-rigid molecules is obtained through the use of perturbation theory. The theory makes possible the prediction of electronic band structures in absorption and fluorescence spectra as functions of the theoretical Davydov splitting for two rigid molecules. Numerical calculations are made for a dimer of a typical dye, and the results are compared with the observed absorption spectrum of the 1,1'-diethyl-2,2'-pyridocyanine iodide dimer.

scholarly journals CdXO3 (X = C, Si, Ge, Sn, Pb) electronic band structures

2009 ◽  
Vol 480 (4-6) ◽  
pp. 273-277 ◽  
Author(s):  
C.A. Barboza ◽  
J.M. Henriques ◽  
E.L. Albuquerque ◽  
E.W.S. Caetano ◽  
V.N. Freire ◽  
...  
Keyword(s):  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Online search tool for graphical patterns in electronic band structures

2018 ◽  
Vol 4 (1) ◽  
Author(s):  
Stanislav S. Borysov ◽  
Bart Olsthoorn ◽  
M. Berk Gedik ◽  
R. Matthias Geilhufe ◽  
Alexander V. Balatsky
Keyword(s):  
Online Search ◽  
Band Structures ◽  
Electronic Band ◽  
Search Tool ◽  
Electronic Band Structures
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