Insight into the band structure engineering of single-layer SnS2 with in-plane biaxial strain

2016 ◽  
Vol 18 (11) ◽  
pp. 7860-7865 ◽  
Author(s):  
Wei Zhou ◽  
Naoto Umezawa
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Single Layer ◽  
Biaxial Strain ◽  
Structure Engineering ◽  
Hybrid Density Functional ◽  
Insight Into

The effects of in-plane biaxial strain on the electronic structure of a photofunctional material, single-layer SnS2, were systematically investigated using hybrid density functional calculations.

Engineering of Graphene Band Structure by Haptic Functionalization

2012 ◽  
Vol 1407 ◽  
Author(s):  
Paul Plachinda ◽  
Raj Solanki ◽  
David Evans
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Metal Atom ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Electronic Devices ◽  
Metal Carbonyl

ABSTRACTWe have employed first-principles density-functional calculations to study the electronic characteristics of graphene functionalized by metal-bis-arene and metal-carbonyl molecules. It is shown that functionalization with M-bis-arene (M(C6H6)@gr, M=Ti, V, Cr, Mn, Fe) molecules leads to an opening in the band gap of graphene (up to 0.81eV for the Cr derivative), and functionalization with M-carbonyl (M(CX)3@gr, X=O,N; M= Cr, Mn, Fe, Co) up to one 1eV for M=Cr and X=O, and therefore transforms graphene from a semi-metal to a semiconductor. The band gap induced by attachment of a metal atom topped by a functionalizing group is attributed to modification of π-conjugation and depends on the concentration of functionalizing molecules, metal’s and moiety’s electronic structure. This approach offers a means of tailoring the band structure of graphene and potentially its applications for future electronic devices.

scholarly journals Hybrid-functional calculations of electronic structure and phase stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and related ternary alloy MxZn1−xO

RSC Advances ◽  
2019 ◽  
Vol 9 (15) ◽  
pp. 8507-8514 ◽  
Author(s):  
Jinying Yu ◽  
Mingke Zhang ◽  
Zihan Zhang ◽  
Shangwei Wang ◽  
Yelong Wu
Keyword(s):  
Electronic Structure ◽  
Ternary Alloy ◽  
Phase Stability ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hybrid Functional ◽  
Hybrid Density Functional

MxZn1−xO ternary alloy formations were explored through the application of the SQS method and hybrid density functional calculations.

Ab initio calculation on the Optical Properties of AA- Stacked two dimensional Graphene, Silicene, Germanene, and Stanene

2018 ◽  
Vol 1 (1) ◽  
pp. 46-50
Author(s):  
Rita John ◽  
Benita Merlin
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Complex Refractive Index ◽  
Single Layer ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Wide Range ◽  
Optical Region

In this study, we have analyzed the electronic band structure and optical properties of AA-stacked bilayer graphene and its 2D analogues and compared the results with single layers. The calculations have been done using Density Functional Theory with Generalized Gradient Approximation as exchange correlation potential as in CASTEP. The study on electronic band structure shows the splitting of valence and conduction bands. A band gap of 0.342eV in graphene and an infinitesimally small gap in other 2D materials are generated. Similar to a single layer, AA-stacked bilayer materials also exhibit excellent optical properties throughout the optical region from infrared to ultraviolet. Optical properties are studied along both parallel (||) and perpendicular ( ) polarization directions. The complex dielectric function (ε) and the complex refractive index (N) are calculated. The calculated values of ε and N enable us to analyze optical absorption, reflectivity, conductivity, and the electron loss function. Inferences from the study of optical properties are presented. In general the optical properties are found to be enhanced compared to its corresponding single layer. The further study brings out greater inferences towards their direct application in the optical industry through a wide range of the optical spectrum.

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

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