Enhancing electronic and optical properties of monolayer MoSe2via a MoSe2/blue phosphorene heterobilayer

2019 ◽  
Vol 21 (28) ◽  
pp. 15760-15766 ◽  
Author(s):  
Huabing Shu ◽  
Ying Wang ◽  
Minglei Sun
Keyword(s):  
Optical Properties ◽  
Charge Carriers ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Effective Separation ◽  
P Type ◽  
Blue Phosphorene

Type-II heterostructures are appealing for application in optoelectronics due to their effective separation of photogenerated charge carriers.

A first-principles study on the electronic and optical properties of a type-II C2N/g-ZnO van der Waals heterostructure

2021 ◽  
Vol 23 (6) ◽  
pp. 3963-3973
Author(s):  
Jianxun Song ◽  
Hua Zheng ◽  
Minxia Liu ◽  
Geng Zhang ◽  
Dongxiong Ling ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
First Principles ◽  
Van Der Waals ◽  
Band Alignment ◽  
Type Ii ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
Van Der Waals Heterostructure ◽  
Vdw Heterostructure

The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.

Electrochemical preparation of vertically aligned, hollow CdSe nanotubes and their p–n junction hybrids with electrodeposited Cu2O

Nanoscale ◽  
2014 ◽  
Vol 6 (15) ◽  
pp. 9148-9156 ◽  
Author(s):  
Joyashish Debgupta ◽  
Ramireddy Devarapalli ◽  
Shakeelur Rahman ◽  
Manjusha V. Shelke ◽  
Vijayamohanan K. Pillai
Keyword(s):  
Charge Carriers ◽  
Type Ii ◽  
Electrochemical Preparation ◽  
Enhanced Absorption ◽  
Absorption Of Light ◽  
Vertically Aligned ◽  
P Type

Heterojunction (type II) of self standing, vertically aligned CdSe NTs (n-type) with electrodeposited Cu2O (p-type) exhibits excellent photoresponse, resulting from enhanced absorption of light and faster transport of photogenerated charge carriers by CdSe NTs.

scholarly journals First–Principles Investigation of the Structural, Elastic, Electronic, and Optical Properties of α– and β–SrZrS3: Implications for Photovoltaic Applications

Materials ◽  
2020 ◽  
Vol 13 (4) ◽  
pp. 978
Author(s):  
Henry Igwebuike Eya ◽  
Esidor Ntsoenzok ◽  
Nelson Y. Dzade
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Density Functional ◽  
Visible Region ◽  
Charge Carriers ◽  
Band Gaps ◽  
Strong Light ◽  
Electronic And Optical Properties ◽  
Optical Absorbance ◽  
Effective Masses

Transition metal perovskite chalcogenides are attractive solar absorber materials for renewable energy applications. Herein, we present the first–principles screened hybrid density functional theory analyses of the structural, elastic, electronic and optical properties of the two structure modifications of strontium zirconium sulfide (needle–like α–SrZrS3 and distorted β–SrZrS3 phases). Through the analysis of the predicted electronic structures, we show that both α– and β–SrZrS3 materials are direct band gaps absorbers, with calculated band gaps of 1.38, and 1.95 eV, respectively, in close agreement with estimates from diffuse–reflectance measurements. A strong light absorption in the visible region is predicted for the α– and β–SrZrS3, as reflected in their high optical absorbance (in the order of 105 cm−1), with the β–SrZrS3 phase showing stronger absorption than the α–SrZrS3 phase. We also report the first theoretical prediction of effective masses of photo-generated charge carriers in α– and β–SrZrS3 materials. Predicted small effective masses of holes and electrons at the valence, and conduction bands, respectively, point to high mobility (high conductivity) and low recombination rate of photo-generated charge carriers in α– and β–SrZrS3 materials, which are necessary for efficient photovoltaic conversion.

scholarly journals First-Principles Calculations of the Structural, Electronic and Optical Properties of Yttrium-Doped SnO2

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nabil Beloufa ◽  
Youcef Chechab ◽  
Souad Louhibi-Fasla ◽  
Abbes Chahed ◽  
Samir Bekheira ◽  
...  
Keyword(s):  
Optical Properties ◽  
Near Infrared ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Level Shifts ◽  
Type Semiconductor ◽  
Direct Band ◽  
P Type ◽  
Theoretical Results ◽  
Good Agreement

Abstract We use FP-LAPW method to study structural, electronic, and optical properties of the pure and Y-doped SnO2. The results show that by Y doping of SnO2 the band gaps are broadened, and still direct at Γ-point. For pure SnO2 material, the obtained values of the direct band gap are 0.607 eV for GGA-PBE and 2.524 eV for GGATB-mBJ, respectively. This later is in good agreement with the experimental data and other theoretical results. The Fermi level shifts into the valence band and exhibits p-type semiconductor character owing mainly from the orbital 4d-Y. Additionally, the calculated optical properties reveal that all concentrations are characterized by low reflectivity and absorption via wavelength λ (nm) in the visible light and near-infrared (NIR) ranges, which leads to a redshift in the optical transparency.

Exploration on electronic and optical properties of two-dimensional GaN-doped with Be, Mg, Zn

2020 ◽  
Vol 34 (20) ◽  
pp. 2050195
Author(s):  
Gang Li ◽  
Lei Liu ◽  
Jian Tian
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Of States ◽  
First Principles ◽  
High Energy ◽  
Low Energy ◽  
Two Dimensional ◽  
Electronic And Optical Properties ◽  
Type Semiconductor ◽  
P Type

To explore the variation on p-type-doped two-dimensional GaN, we calculate electronic and optical properties of buckled two-dimensional GaN-doped with p-type doping elements including Be, Mg and Zn atom by using first-principles. The results indicate that doping process of two-dimensional GaN after Be is most easily compared with Mg- and Zn-doped models. Band of doped two-dimensional GaN moves toward high energy end and it becomes a p-type semiconductor from the results of band structure and density of states, which may be caused by orbitals hybridization from dopants. Band gap and work function of doped two-dimensional GaN are both declined, which is beneficial for escape of electrons. Analysis of optical properties shows that they are sensitive and adjustable in doped two-dimensional GaN. Doping of Be, Mg and Zn atoms would have an important effect on optical characteristics of two-dimensional GaN at low-energy region.

Sign in / Sign up

Export Citation Format

Share Document