Electronic structure engineering of various structural phases of phosphorene

2016 ◽  
Vol 18 (27) ◽  
pp. 18312-18322 ◽  
Author(s):  
Sumandeep Kaur ◽  
Ashok Kumar ◽  
Sunita Srivastava ◽  
K. Tankeshwar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Field ◽  
Electronic Structures ◽  
Density Functional ◽  
Transverse Electric ◽  
Transverse Electric Field ◽  
Functional Theory ◽  
Vertical Pressure ◽  
Structure Engineering

We report the tailoring of the electronic structures of various structural phases of phosphorene (α-P, β-P, γ-P and δ-P) based homo- and hetero-bilayers through in-plane mechanical strains, vertical pressure and transverse electric field by employing density functional theory.

scholarly journals Tuning Electronic Structures of BN and C Double-Wall Hetero-Nanotubes

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Xueran Liu ◽  
Meijun Han ◽  
Xinjiang Zhang ◽  
Haijun Hou ◽  
Shaoping Pang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Electric Field ◽  
Electronic Structures ◽  
Density Functional ◽  
Transverse Electric ◽  
First Principle ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Double Wall

First principle calculations based on density functional theory with the generalized gradient approximation were carried out to investigate the energetic and electronic properties of carbon and boron nitride double-wall hetero-nanotubes (C/BN-DWHNTs) with different chirality and size, including an armchair (n,n) carbon nanotube (CNT) enclosed in (m,m) boron nitride nanotube (BNNT) and a zigzag (n, 0) CNT enclosed in (m, 0) BNNT. The electronic structure of these DWHNTs under a transverse electric field was also investigated. The ability to tune the band gap with changing the intertube distance (di) and imposing an external electric field (F) of zigzag DWHNTs provides the possibility for future electronic and electrooptic nanodevice applications.

scholarly journals Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid

Surface ◽  
2021 ◽  
Vol 13(28) ◽  
pp. 84-93
Author(s):  
M. I. Terebinska ◽  
O. I. Tkachuk ◽  
A. M. Datsyuk ◽  
O. V. Filonenko ◽  
V. V. Lobanov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Distribution ◽  
Electronic Structures ◽  
Density Functional ◽  
Spiral Structure ◽  
Energy Gap ◽  
Conductive Polymer ◽  
Functional Theory ◽  
Method Of Density Functional

By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing chain length, the latter gradually bends around the anionic unit SS; the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the presence of a curved spiral structure of the formed complex.

scholarly journals Strain and electric field tunable electronic structure of buckled bismuthene

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39546-39555 ◽  
Author(s):  
Ming-Yang Liu ◽  
Yang Huang ◽  
Qing-Yuan Chen ◽  
Ze-Yu Li ◽  
Chao Cao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory

Based on first-principles density functional theory calculations, we systemically study the properties of two-dimensional buckled single-layer bismuth (b-bismuthene).

Structural Stability and Mechanical Properties of Ni Nanowires under Different Orientation and Size

2011 ◽  
Vol 295-297 ◽  
pp. 569-573
Author(s):  
Li Wang ◽  
Jian Hong Gong ◽  
Jun Gao
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Density Functional ◽  
Adhesion Energy ◽  
Stacking Sequence ◽  
Functional Theory ◽  
Interfacial Electronic Structure ◽  
Bonding Interaction

We employ density functional theory to investigate TiAl3/Al interfaces with the orientation of (001) [100]Al//(001)[100]TiAl3 by electronic structures, relaxed atomic geometries and adhesions. The preferable interfacial atomic structure is that wherein Al atoms continue on the natural stacking sequence of bulk TiAl3. Two types of TiAl3 (001) slabs, Ti-centered, all Al atoms, are adopted to compare interfacial energy, interfacial electronic structure. The calculated adhesion energies Wadof the two types of interface are very close, and are quantitatively in agreement with other calculated results of Al on the carbide and nitride, but much lower than the (111)Al[1 0]Al//(0001)TiB2[11 0]TiB2 adhesion energy. We have thoroughly characterized the electronic structure and determined that the metallic Al-3p and Ti-3d bonding constitute the primary interfacial bonding interaction.

Effect of Meso-Submissions to Electronic Structure and Optical Properties of Ruffled Si Porphyrins Relatives

2014 ◽  
Vol 1028 ◽  
pp. 7-13
Author(s):  
Guo Jun Kang ◽  
Chao Song ◽  
Xue Feng Ren
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Charge Carrier ◽  
Electronic Structures ◽  
Density Functional ◽  
Carrier Transport ◽  
Frontier Molecular Orbital ◽  
Charge Carrier Transport ◽  
Functional Theory

A series of silicon (VI) porphyrins compounds with varying meso substitutions Si (TPP)Cl2 (where X=5,10,15,20-tetraphenylporphyrin), Si (TFP)Cl2 (X=5,10,15,20-tetrafluorenylporphyrin), Si (TQP)Cl2(X=5‚10‚15‚20-tetra (2,3,6,7-tetrahydro-1H,5H-benzo [ij] puinolizine) porphyrin),Si (TMP)Cl2(X=5,10,15,20-tetra (N,N-dimethylphenyl) porphyrin) have been investigated using density functional theory (DFT) to assess the influence of ruffled conformation on the electronic structures, frontier molecular orbital, charge carrier transport, electronic spectra. The electronic structures reveal that all these Si porphyrins display visible ruffling distortion, as the dihedral angle Cα2-N2-N4-Cα4 are ca. 30 ̊. And calculations confirm that ruffed distortion result in higher LUMO energies, lower EA values than corresponding planed Zn porphyrins, especial for similar λhole and λelectron values. These calculations suggest that the ruffled conformation bring about better charge injection and transport, which would broaden the application of distorted porphyrin in several different fields.

scholarly journals Electronic structure of two-dimensional In and Bi metal on BN nanosheets

RSC Advances ◽  
2019 ◽  
Vol 9 (17) ◽  
pp. 9342-9347 ◽  
Author(s):  
Maolin Bo ◽  
Jibiao Li ◽  
Chuang Yao ◽  
Zhongkai Huang ◽  
Lei Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Structures ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Two Dimensional ◽  
Functional Theory ◽  
Hybrid Density Functional

The electronic structures of two-dimensional (2D) indium (In) and bismuth (Bi) metal on BN nanosheets are systematically studied using hybrid density functional theory (DFT).

X-Ray structures, Mössbauer hyperfine parameters, and molecular orbital descriptions of the phthalocyaninato iron(II) azole complexes

2020 ◽  
Vol 24 (05n07) ◽  
pp. 894-903
Author(s):  
Dustin E. Nevonen ◽  
Laura S. Ferch ◽  
Victor Y. Chernii ◽  
David E. Herbert ◽  
Johan van Lierop ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Reasonable Agreement ◽  
Hyperfine Parameters ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography

The electronic structures of a set of PcFe(azole)2 complexes (azole = imidazole, [Formula: see text]-methylimidazole, pyrazole, isoxazole, thiazole, 1,2,4-triazole, 3-amino-1,2,4,-triazole, and 5-amino-1,2,3,4-tetrazole) were examined by Mössbauer spectroscopy and Density Functional Theory (DFT) calculations. In addition, the geometric distortions in these compounds were elucidated by X-ray crystallography for imidazole, pyrazole, and thiazole-containing compounds. Predicted by DFT calculations, Mössbauer hyperfine parameters for all compounds are in reasonable agreement with experimental results, and the influence of the [Formula: see text]-donor and [Formula: see text]-acceptor properties of the axial azoles on the electronic structure of the PcFe(azole)2 complexes is demonstrated by comparison with the reference PcFePy2 compound.

scholarly journals The electronic structure of quasi-free-standing germanene on monolayer MX (M = Ga, In; X = S, Se, Te)

2015 ◽  
Vol 17 (29) ◽  
pp. 19039-19044 ◽  
Author(s):  
Zeyuan Ni ◽  
Emi Minamitani ◽  
Yasunobu Ando ◽  
Satoshi Watanabe
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Ab Initio ◽  
Electronic Structures ◽  
Density Functional ◽  
Free Standing ◽  
Functional Theory ◽  
The Stability ◽  
First Time

For the first time by using the ab initio density functional theory, the stability and electronic structures of germanene on monolayer GaS, GaSe, GaTe and InSe have been investigated.

Possible use of BN-modified fullerene as a nano-biosensor to detect adenine–thymine Watson–Crick base pair in mutagenic tautomeric form: Theoretical approach

2015 ◽  
Vol 14 (01) ◽  
pp. 1550003 ◽  
Author(s):  
Shamoon Ahmad Siddiqui ◽  
Tabish Rasheed ◽  
Nadir Bouarissa ◽  
A. Al-Hajry
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Approach ◽  
Electronic Structures ◽  
Density Functional ◽  
Tautomeric Form ◽  
Theoretical Calculations ◽  
Base Pairs ◽  
Functional Theory ◽  
Adenine Thymine

The present work deals with the theoretical investigation of electronic structure features and stability of adenine–thymine (AT) and rare tautomer of adenine–thymine (rAT) base pairs along with their complexes with Cu 2+ cation and their interactions with BN doped fullerene ( C 58 BN ). All the calculations have been performed with density functional theory using B3LYP functional. Electronic structures of the two base pairs are almost identical. Hence, it is rather difficult to distinguish between the two base pairs on the basis of their electronic properties. As per our theoretical calculations, we have observed that, BN modified fullerene could act as a nano-biosensor for detection of mispairing between these two complementary bases as well as their Cu 2+ complexes.

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