scholarly journals Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34584-34590 ◽  
Author(s):  
Wei Zhang ◽  
Lifa Zhang
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Hybrid Density Functional ◽  
Tunable Band Gap

Using hybrid density functional calculations, we studied the electronic and optical properties of graphitic zinc oxide (g-ZnO) and phosphorene van der Waals (vdW) heterostructures.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

Electronic properties of highly-active Ag3AsO4 photocatalyst and its band gap modulation: an insight from hybrid-density functional calculations

2016 ◽  
Vol 18 (33) ◽  
pp. 23407-23411 ◽  
Author(s):  
Pakpoom Reunchan ◽  
Adisak Boonchun ◽  
Naoto Umezawa
Keyword(s):  
Solid Solution ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Highly Active ◽  
Band Gap Modulation ◽  
Hybrid Density Functional

The electronic properties of highly-active Ag3AsO4 photocatalyst are revealed through hybrid-density functional calculations. Its band gap can be linearly modulated by mixing with Ag3PO4 in form of solid solution Ag3AsxP1−xO4.

scholarly journals Sensitization of Perovskite Strontium Stannate SrSnO3towards Visible-Light Absorption by Doping

2014 ◽  
Vol 2014 ◽  
pp. 1-3 ◽  
Author(s):  
Hungru Chen ◽  
Naoto Umezawa
Keyword(s):  
Solar Energy ◽  
Visible Light ◽  
Band Gap ◽  
Light Absorption ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Visible Light Absorption ◽  
Dopant Level ◽  
Strontium Stannate ◽  
Hybrid Density Functional

Perovskite strontium stannate SrSnO3is a promising photocatalyst. However, its band gap is too large for efficient solar energy conversion. In order to sensitize SrSnO3toward visible-light activities, the effects of doping with various selected cations and anions are investigated by using hybrid density functional calculations. Results show that doping can result in dopant level to conduction band transitions which lie lower in energy compared to the original band gap transition. Therefore, it is expected that doping SrSnO3can induce visible-light absorption.

scholarly journals Manipulable Electronic and Optical Properties of Two-Dimensional MoSTe/MoGe2N4 van der Waals Heterostructures

Nanomaterials ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 3338
Author(s):  
Jiali Wang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Junfeng Ren ◽  
Xiaobo Yuan
Keyword(s):  
Optical Properties ◽  
Absorption Coefficient ◽  
High Performance ◽  
Density Functional ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
Electronic And Optical Properties ◽  
Wide Range ◽  
Direct Band

van der Waals heterostructures (vdWHs) can exhibit novel physical properties and a wide range of applications compared with monolayer two-dimensional (2D) materials. In this work, we investigate the electronic and optical properties of MoSTe/MoGe2N4 vdWH under two different configurations using the VASP software package based on density functional theory. The results show that Te4-MoSTe/MoGe2N4 vdWH is a semimetal, while S4-MoSTe/MoGe2N4 vdWH is a direct band gap semiconductor. Compared with the two monolayers, the absorption coefficient of MoSTe/MoGe2N4 vdWH increases significantly. In addition, the electronic structure and the absorption coefficient can be manipulated by applying biaxial strains and changing interlayer distances. These studies show that MoSTe/MoGe2N4 vdWH is an excellent candidate for high-performance optoelectronic devices.

scholarly journals Enhanced nonlinear optical response of graphene-based nanoflake van der Waals heterostructures

RSC Advances ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 5590-5600
Author(s):  
Sumandeep Kaur ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Van Der Waals ◽  
Time Dependent ◽  
Nonlinear Optical Response ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Dependent Density

The nonlinear optical properties of van der Waals bilayer heterostructures composed of graphene/h-BN and graphene/phosphorene nanoflakes are investigated using time-dependent density functional theory.

scholarly journals Study on Electronic and Optical Properties of Graphene Oxide Under an External Electric Field From First-principles

2021 ◽  
Author(s):  
Abdehafid Najim ◽  
Omar BAJJOU ◽  
Mustapha BOULGHALLAT ◽  
Mohammed Khenfouch ◽  
Khalid Rahmani
Keyword(s):  
Optical Properties ◽  
Graphene Oxide ◽  
Electric Field ◽  
Band Gap ◽  
External Electric Field ◽  
Density Of States ◽  
Density Functional ◽  
Partial Density ◽  
Total Density ◽  
Electronic And Optical Properties

Abstract Electronic and optical properties of graphene oxide (GO), under an external electric field (Eext) applied in three directions of space (x, y, z), are investigated using the density functional theory (DFT). The application of the Eext, causes a significant modifications to the electronic and optical properties of GO material. It has change the band gap, total density of states (TDOS), partial density of states (PDOS), absorption coefficient (α), dielectric function, optical conductivity, refractive index and loss function. The band gap of GO layer increases under the effects of the Eext, applied in x and y directions. On the other hand, for z direction, the band gap decreases by the effects of the Eext. The peaks of the TDOS around the Fermi level, change by the Eext applied in (x, y, z) directions. The α peaks of the GO sheet, decreases by the Eext applied in x direction, and increases if Eext applied in y and z directions. It is found that, the electronic and optical properties of GO layer, could be affected by the effects of the Eext and by its direction of application.

scholarly journals Mg(OH)2−WS2 van der Waals heterobilayer: Electric field tunable band-gap crossover

2016 ◽  
Vol 94 (19) ◽  
Author(s):  
M. Yagmurcukardes ◽  
E. Torun ◽  
R. T. Senger ◽  
F. M. Peeters ◽  
H. Sahin
Keyword(s):  
Electric Field ◽  
Band Gap ◽  
Van Der Waals ◽  
Tunable Band Gap
Sign in / Sign up

Export Citation Format

Share Document