scholarly journals Optical conductivity of hydrogenated graphene from first principles

2014 ◽  
Vol 89 (3) ◽  
Author(s):  
Sebastian Putz ◽  
Martin Gmitra ◽  
Jaroslav Fabian
Keyword(s):  
Optical Conductivity ◽  
First Principles ◽  
Hydrogenated Graphene

Orbital orderings and optical conductivity of SrRuO3and CaRuO3: first-principles studies

2009 ◽  
Vol 21 (26) ◽  
pp. 265602 ◽  
Author(s):  
Guang-Tao Wang ◽  
Min-Ping Zhang ◽  
Zong-Xian Yang ◽  
Zhong Fang
Keyword(s):  
Optical Conductivity ◽  
First Principles

scholarly journals Analysis of the optical conductivity forA2IrO3(A=Na, Li)from first principles

2015 ◽  
Vol 91 (16) ◽  
Author(s):  
Ying Li ◽  
Kateryna Foyevtsova ◽  
Harald O. Jeschke ◽  
Roser Valentí
Keyword(s):  
Optical Conductivity ◽  
First Principles

scholarly journals Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (69) ◽  
pp. 43521-43530 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Adsorption Energy ◽  
Geometric Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

Partially Hydrogenated Graphene: Semiconductor Material with a Tunable Gap and Its Non-Destructive Optical Characterization

2011 ◽  
Vol 1362 ◽  
Author(s):  
F. Gaspari ◽  
A.I. Shkrebtii ◽  
P. McNelles ◽  
J.L. Cabellos ◽  
B.S. Mendoza
Keyword(s):  
Harmonic Generation ◽  
First Principles ◽  
Second Harmonic ◽  
Single Layer ◽  
Optical Characterization ◽  
Forthcoming Paper ◽  
Optical Gap ◽  
Hydrogenated Graphene ◽  
Non Destructive ◽  
Induced Structure

ABSTRACTWe report first principles modeling of partially hydrogenated graphene, with a variety of hydrogen induced superstructures. The dependence of the optical gap on hydrogen content and coverage is examined, to assess the best configurations suitable for optoelectronic applications. Electron and optical DFT LDA gaps in the range between 0.2 and 1.5 eV were obtained for low hydrogen coverage. For such systems, hydrogen clustering (by saturating neighbouring C dangling bonds at the opposite sides of the graphene sheet) is energetically most favourable and generally produces larger gap. More homogeneous H distribution one-side bonded to C-host atoms is, in contrast, less energetically favourable or even structurally unstable and generally produces smaller gap. In addition, ordering of hydrogen was observed at 50% of H, that offers a possibility of transforming 2D graphene to an array of 1D nanowires Calculated linear optical anisotropy and nonlinear second harmonic generation (this will be discussed in a forthcoming paper) indicate these are not only gap sensitive, but can provide an access to microscopic details of the 2D nano-sheets such as symmetry, hydrogen induced structure, degree of hydrogenation, chemical bonding and many others, all promising for device application. The approach developed can be used for graphene/ graphane single layer or bilayer, formed on top of various substrates, where experimental geometries may not provide conditions for complete hydrogenation of the 2D nano-sheet(s).

First-principles study of dielectric properties and optical conductivity of Cd1−xMnxTe

2014 ◽  
Vol 72 ◽  
pp. 319-324 ◽  
Author(s):  
N. Bouarissa ◽  
A. Gueddim ◽  
S.A. Siddiqui ◽  
M. Boucenna ◽  
A. Al-Hajry
Keyword(s):  
Dielectric Properties ◽  
Optical Conductivity ◽  
First Principles ◽  
First Principles Study

scholarly journals Optical Conductivity of Metals from First Principles

2009 ◽  
Author(s):  
Arno Schindlmayr ◽  
Dmitry N. Chigrin
Keyword(s):  
Optical Conductivity ◽  
First Principles

scholarly journals First Principles Study on Electronic Structure and Optical Properties of PMMA Doped InSb–Mn Alloy Polymer Matrix Composite

2022 ◽  
Vol 2022 ◽  
pp. 1-6
Author(s):  
Dhanabalakrishnan Kovilpalayam Palaniswamy ◽  
Pandiyan Arumugan ◽  
Ravindiran Munusami ◽  
A Chinnasamy ◽  
S. Madhu ◽  
...  
Keyword(s):  
Thin Film ◽  
Optical Properties ◽  
Electronic Structure ◽  
Absorption Coefficient ◽  
Band Gap ◽  
Optical Conductivity ◽  
First Principles ◽  
Dft Method ◽  
Optical Absorption Coefficient ◽  
Group Iii

InSb the group III-V semiconductor with narrow band gap is combined with Mn in various concentrations and that InSb–Mn alloy is doped with poly methyl methacrylate (PMMA). The optical properties and electronic structure of ternary InSb–Mn alloy with PMMA are investigated by first principles calculations using the DFT method. Varying Mn concentrations play an important role in the improvement of the absorption coefficient and optical conductivity. It is observed that the band gap of InSb–Mn: PMMA decreases monotonously with the increase in Mn concentration. Optical properties of InSb–Mn: PMMA, such as the optical absorption coefficient and optical conductivity, are greater than those of pure InSb. InSb–Mn: PMMA alloy is doped with PMMA polymer in order to make a thin film as PMMA is a transparent thermoplastic polymer. These results suggest a promising application of InSb–Mn: PMMA thin film in optoelectronics when the InSb doping is 24% with improved conductivity when compared with other doping ratios. This states the optimum doping ratio and the major finding in the carried out research based on modelling and simulation.

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