Fine-tuning the Optoelectronic Properties of Borophene by Strain

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sahar Sharifzadeh
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Optoelectronic Properties ◽  
Fine Tuning ◽  
Electronic Band ◽  
Functional Theory ◽  
Optical Absorbance ◽  
Plane Anisotropy ◽  
Structural And Optoelectronic Properties

<div> <div> <div> <p>Here, we present an extensive first- principles study of the structural and optoelectronic properties of the two proposed structures of borophene under strain. With a density functional theory analysis, we determine that the optical absorbance and electronic band structure are continuously tunable upon application of few percent of strain. While both structures remain metallic with moderate strains of up to 6%, key features of the band structure, as well as the in-plane anisotropy of the complex dielectric function and optical absorption can be significantly modified. </p> </div> </div> </div>

Fine-tuning the Optoelectronic Properties of Borophene by Strain

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sahar Sharifzadeh
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Optoelectronic Properties ◽  
Fine Tuning ◽  
Electronic Band ◽  
Functional Theory ◽  
Optical Absorbance ◽  
Plane Anisotropy ◽  
Structural And Optoelectronic Properties

<div> <div> <div> <p>Here, we present an extensive first- principles study of the structural and optoelectronic properties of the two proposed structures of borophene under strain. With a density functional theory analysis, we determine that the optical absorbance and electronic band structure are continuously tunable upon application of few percent of strain. While both structures remain metallic with moderate strains of up to 6%, key features of the band structure, as well as the in-plane anisotropy of the complex dielectric function and optical absorption can be significantly modified. </p> </div> </div> </div>

FIRST-PRINCIPLES STUDIES ON THE ELECTRONIC STRUCTURE OF LuPd2Si2

2009 ◽  
Vol 23 (32) ◽  
pp. 5929-5934 ◽  
Author(s):  
T. JEONG
Keyword(s):  
Band Structure ◽  
First Principles ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Local Density ◽  
Spin Orbit Coupling ◽  
Electronic Band ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structure Scheme

The electronic band structure of LuPd 2 Si 2 was studied based on the density functional theory within local density approximation and fully relativistic schemes. The Lu 4f states are completely filled and have flat bands around -5.0 eV. The fully relativistic band structure scheme shows that spin–orbit coupling splits the 4f states into two manifolds, the 4f7/2 and the 4f5/2 multiplet.

scholarly journals Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 42-52
Author(s):  
M. Munawar ◽  
M. Idrees ◽  
Iftikhar Ahmad ◽  
H. U. Din ◽  
B. Amin
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Electronic Band Structure ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Heterostructures ◽  
Electronic Band ◽  
Functional Theory

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

A BN analog of two-dimensional triphenylene-graphdiyne: stability and properties

Nanoscale ◽  
2019 ◽  
Vol 11 (18) ◽  
pp. 9000-9007 ◽  
Author(s):  
Imran Muhammad ◽  
Huanhuan Xie ◽  
Umer Younis ◽  
Yu Qie ◽  
Waseem Aftab ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Two Dimensional ◽  
Electronic Band ◽  
Functional Theory ◽  
The Stability ◽  
First Time ◽  
Recent Synthesis

Motivated by the feasibility of hybridizing C- and BN-units as well as the recent synthesis of a triphenylene-graphdiyne (TpG) monolayer, for the first time we explore the stability and electronic band structure of a Tp-BNyne monolayer composed of C-chains and the BN analog of triphenylene (Tp-BNyne) by using density functional theory.

scholarly journals Электронная структура, оптические свойства и поведение под давлением в соединениях CdB-=SUB=-4-=/SUB=-O-=SUB=-7-=/SUB=- и HgB-=SUB=-4-=/SUB=-O-=SUB=-7-=/SUB=-

2018 ◽  
Vol 60 (9) ◽  
pp. 1662
Author(s):  
А.С. Шинкоренко ◽  
В.И. Зиненко ◽  
М.С. Павловский
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Electronic Band ◽  
Functional Theory ◽  
Structural Modifications ◽  
The Density Functional Theory

AbstractAb initio calculations of the structural, electronic, and optical properties of the CdB_4O_7 and HgB_4O_7 tetraborate compounds in three structural modifications with the Pbca , Cmcm , and Pmn 2_1 symmetry have been performed in the framework of the density functional theory using the VASP package. The calculations of the electronic band structure showed that these compounds in all the investigated modifications are dielectrics with a band gap of 2–4 eV. The calculation of the structural properties of the tetraborates under pressure showed that the phase transition between the Pbca and Pmn 2_1 structures in cadmium and mercury tetraborates occurs under pressures of 4.8 and 4.7 GPa, respectively.

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