Tunable Electronic Properties of Lateral Monolayer Transition Metal Dichalcogenide Superlattice Nanoribbons

The structural stability and structural and electronic properties of lateral monolayer transition metal chalcogenide superlattice zigzag and armchair nanoribbons have been studied by employing a first-principles method based on the density functional theory. The main focus is to study the effects of varying the width and periodicity of nanoribbon, varying cationic and anionic elements of superlattice parent compounds, biaxial strain, and nanoribbon edge passivation with different elements. The band gap opens up when the (MoS2)3/(WS2)3 and (MoS2)3/(MoTe2)3 armchair nanoribbons are passivated by H, S and O atoms. The H and O co-passivated (MoS2)3/(WS2)3 armchair nanoribbon exhibits higher energy band gap. The band gap with the edge S vacancy connecting to the W atom is much smaller than the S vacancy connecting to the Mo atom. Small band gaps are obtained for both edge and inside Mo vacancies. There is a clear difference in the band gap states between inside and edge Mo vacancies for symmetric nanoribbon structure, while there is only a slight difference for asymmetric structure. The electronic orbitals of atoms around Mo vacancy play an important role in determining the valence band maximum, conduction band minimum, and impurity level in the band gap.

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First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

Materials Science-Poland ◽

10.1515/msp-2015-0033 ◽

2015 ◽

Vol 33 (2) ◽

pp. 251-258

Author(s):

Bendouma Doumi ◽

Allel Mokaddem ◽

Mustapha Ishak-Boushaki ◽

Miloud Boutaleb ◽

Abdelkader Tadjer

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Density Functional ◽

First Principle ◽

Generalized Gradient ◽

Metallic Behavior ◽

Plane Wave Method ◽

Structural And Electronic Properties ◽

The Difference ◽

Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

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STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

Journal of Institute of Science and Technology ◽

10.3126/jist.v22i1.17738 ◽

2017 ◽

Vol 22 (1) ◽

pp. 41-50

Author(s):

Ram Prasad Sedhain ◽

Gopi Chandra Kaphle

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Density Functional ◽

Tight Binding ◽

Calculated Data ◽

Modern Technology ◽

Fundamental Aspect ◽

Bulk State ◽

Error Bar ◽

Structural And Electronic Properties

Transition metal di-chalcogenides (MX2) M=(Mo, W) and X=(S, Se) in bulk state are of great interest due to their diverse applications in the field of modern technology as well as to understand the fundamental aspect of Physics. We performed structural and electronic properties of selected systems using density functional theory implemented in Tight Binding Linear Muffin- tin Orbital (TBLMTO) approach with subsequent refinement. The structural optimization is performed through energy minimization process and lattice parameters of optimized structures for MoS2, MoSe2, WS2 and WSe2 are found to be 3.20Å, 3.34Å, 3.27Å and 3.34Å respectively, which are within the error bar less than 5% with experimental values. The band gaps for all TMDCs are found to be of indirect types with semiconducting behaviours. The values of band gap of MoS2, MoSe2, WS2 and WSe2 in bulk state are found to be 1.16eV, 108eV, 1.50eV and 1.29eV respectively which are comparable with experimental and previously calculated data. Due to the symmetric nature of up spin and down spin channels of Density of States (DOS) all the systems selected are found to be non magnetic. However it fully supports the results obtained from band structure calculations. The potential and charge distributions plots support the results. The charge density plots reveals the covalent nature of bond in (100) plane. However (110) plane shows mixed types of bonding.Journal of Institute of Science and TechnologyVolume 22, Issue 1, July 2017, page: 41-50

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Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

East European Journal of Physics ◽

10.26565/2312-4334-2021-1-12 ◽

2021 ◽

Keyword(s):

Transition Metal ◽

Band Structure ◽

Electronic Properties ◽

Density Of States ◽

Density Functional ◽

Transition Metal Dichalcogenides ◽

Energy Band Structure ◽

Functional Theory ◽

Structural And Electronic Properties ◽

Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

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An Experimental and Theoretical Study on the Effect of Silver Nanoparticles Concentration on the Structural, Morphological, Optical, and Electronic Properties of TiO2 Nanocrystals

Crystals ◽

10.3390/cryst11121488 ◽

2021 ◽

Vol 11 (12) ◽

pp. 1488

Author(s):

Faheem Ahmed ◽

Mohammed Benali Kanoun ◽

Chawki Awada ◽

Christian Jonin ◽

Pierre-Francois Brevet

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Anatase Phase ◽

Density Functional Theory Calculations ◽

Tio2 Nanocrystals ◽

Uniform Size ◽

Chemical Route ◽

Structural And Electronic Properties ◽

Nanoparticles Concentration ◽

Gap States

In this work, pure and silver (Ag)-loaded TiO2 nanocrystals (NCs) with various concentrations of Ag were prepared by soft chemical route and the effect of Ag nanoparticles (NPs) on the functional properties of TiO2 was studied. X-ray diffraction (XRD) and Raman studies confirmed that the synthesized product had single-phase nature and high crystalline quality. The crystallite size was decreased from 18.3 nm to 13.9 nm with the increasing in concentration of Ag in TiO2 NCs. FESEM micrographs showed that the pure and AgNPs-loaded TiO2 have spherical morphology and uniform size distribution with the size ranging from 20 to 10 nm. Raman spectroscopy performed on pure and AgNPs-loaded TiO2 confirms the presence of anatase phase and AgNPs. Optical properties show the characteristics peaks of TiO2 and the shifting of the peaks position was observed by changing the concentration of Ag. The tuning of bandgap was found to be observed with the increase in Ag, which could be ascribed to the synergistic effect between silver and TiO2 NCs. Density functional theory calculations are carried out for different Ag series of doped TiO2 lattices to simulate the structural and electronic properties. The analysis of the electronic structures show that Ag loading induces new localized gap states around the Fermi level. Moreover, the introduction of dopant states in the gap region owing to Ag doping can be convenient to shift the absorption edge of pristine TiO2 through visible light.

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Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

MRS Proceedings ◽

10.1557/proc-0996-h01-08 ◽

2007 ◽

Vol 996 ◽

Author(s):

Peter Broqvist ◽

Alfredo Pasquarello

Keyword(s):

Oxygen Vacancy ◽

Optical Absorption ◽

Total Energy ◽

Band Gap ◽

Electronic Properties ◽

Density Functional ◽

Oxygen Vacancies ◽

Structural And Electronic Properties ◽

Defect Levels ◽

Hybrid Density Functional

AbstractWe study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.

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Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap

Scientific Reports ◽

10.1038/s41598-019-50037-y ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 3

Author(s):

E. Klontzas ◽

E. Tylianakis ◽

V. Varshney ◽

A. K. Roy ◽

G. E. Froudakis

Keyword(s):

Chemical Composition ◽

Band Gap ◽

Electronic Properties ◽

Flexible Electronics ◽

Density Functional ◽

Organic Molecule ◽

Tight Binding ◽

Structural And Electronic Properties ◽

Graphene Flakes ◽

Band Gap Tuning

Abstract The structural and electronic properties of molecularly pillared graphene sheets were explored by performing Density Functional based Tight Binding calculations. Several different architectures were generated by varying the density of the pillars, the chemical composition of the organic molecule acting as a pillar and the pillar distribution. Our results show that by changing the pillars density and distribution we can tune the band gap transforming graphene from metallic to semiconducting in a continuous way. In addition, the chemical composition of the pillars affects the band gap in a lesser extent by introducing additional states in the valence or the conduction band and can act as a fine band gap tuning. These unique electronic properties controlled by design, makes Mollecular Pillared Graphene an excellent material for flexible electronics.

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Structural and electronic properties of defective 2D transition metal dichalcogenide heterostructures

Journal of Computational Chemistry ◽

10.1002/jcc.26364 ◽

2020 ◽

Vol 41 (22) ◽

pp. 1946-1955

Author(s):

Adriana Pecoraro ◽

Eduardo Schiavo ◽

Pasqualino Maddalena ◽

Ana B. Muñoz‐García ◽

Michele Pavone

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Transition Metal Dichalcogenide ◽

Structural And Electronic Properties

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Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study

Scientific Reports ◽

10.1038/s41598-020-73703-y ◽

2020 ◽

Vol 10 (1) ◽

Author(s):

N. Kelaidis ◽

S. Bousiadi ◽

M. Zervos ◽

A. Chroneos ◽

N. N. Lathiotakis

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Density Functional ◽

Hydrogen Generation ◽

Valence Band Maximum ◽

Oxide System ◽

Band Alignment ◽

Oxide Thin Film ◽

Ternary Oxide ◽

P Type

Abstract Tin monoxide (SnO) has attracted attention due to its p-type character and capability of ambipolar conductivity when properly doped, properties that are beneficial for the realization of complementary oxide thin film transistors technology, transparent flexible circuits and optoelectronic applications in general. However, its small fundamental band gap (0.7 eV) limits its applications as a solar energy material, therefore tuning its electronic properties is necessary for optimal performance. In this work, we use density functional theory (DFT) calculations to examine the electronic properties of the Sn1−xPbxO ternary oxide system. Alloying with Pb by element substitution increases the band gap of SnO without inducing defect states in the band gap retaining the anti-bonding character of the valence band maximum which is beneficial for p-type conductivity. We also examine the properties of the SnO/PbO heterojunction system in terms of band alignment and the effect of the most common intrinsic defects. A broken gap band alignment for the SnO/PbO heterojunction is calculated, which can be attractive for energy conversion in solar cells, photocatalysis and hydrogen generation.

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