Study of structural and electronic properties of (ZnSeZB)m/(ZnSeWZ)n superlattices based on HSE hybrid functional

2019 ◽  
Vol 33 (23) ◽  
pp. 1950269
Author(s):  
Jia-Hong Lin ◽  
Xiong-Tao Yang ◽  
Bing-Suo Zou ◽  
Li-Jie Shi
Keyword(s):  
Solar Energy ◽  
Electronic Properties ◽  
First Principles ◽  
Band Alignment ◽  
Good Prediction ◽  
Type Ii ◽  
Carrier Localization ◽  
Hybrid Functional ◽  
Zinc Blende ◽  
Structural And Electronic Properties

Using first-principles method, we studied systematically the structural and electronic properties of ZB/WZ superlattices of ZnSe. The band offsets are calculated by Heyd–Scuseria–Ernzerhof (HSE) hybrid functional which can give a good prediction on the relative band positions. The band alignment at ZB/WZ interface is found to be type-II with holes localized in wurtzite region and electrons in zinc-blende region, which is suitable for optoelectronic and solar energy conversion. The origin of type-II character and the carrier localization are investigated in detail.

Fe2O3/Cu2O heterostructured nanocrystals

2014 ◽  
Vol 2 (22) ◽  
pp. 8525-8533 ◽  
Author(s):  
Peter Mirtchev ◽  
Kristine Liao ◽  
Elizabeth Jaluague ◽  
Qiao Qiao ◽  
Yao Tian ◽  
...  
Keyword(s):  
Solar Energy ◽  
Energy Conversion ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Band Alignment ◽  
Solution Phase ◽  
Type Ii ◽  
Seeded Growth ◽  
Structural And Electronic Properties ◽  
Growth Approach

We report the synthesis of colloidal γ-Fe2O3/Cu2O hetero-nanocrystals (HNCs) using a solution-phase seeded-growth approach. The structural and electronic properties of these materials are investigated by HRTEM and photoelectron spectroscopy. A type II band alignment was found between the p-Cu2O and n-Fe2O3 domains making the particles potentially attractive candidates for applications in solar energy conversion.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

The electric field modulation of electronic properties in a type-II phosphorene/PbI2 van der Waals heterojunction

2019 ◽  
Vol 21 (15) ◽  
pp. 7765-7772 ◽  
Author(s):  
Yuting Wei ◽  
Fei Wang ◽  
Wenli Zhang ◽  
Xiuwen Zhang
Keyword(s):  
Solar Energy ◽  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
Van Der Waals ◽  
Optoelectronic Devices ◽  
Band Alignment ◽  
Type Ii ◽  
Direct Bandgap ◽  
Field Modulation

The 0.52/0.83 eV direct bandgap of P/PbI2 possesses a type-II band alignment, can effectively be regulated to 0.90/1.54 eV using an external electric field in DFT/HSE06, and is useful for solar energy and optoelectronic devices.

scholarly journals First-principles investigation on electronic properties and band alignment of group III monochalcogenides

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Chongdan Ren ◽  
Sake Wang ◽  
Hongyu Tian ◽  
Yi Luo ◽  
Jin Yu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Band Alignment ◽  
Future Application ◽  
Type I ◽  
Semiconducting Materials ◽  
Group Iii ◽  
Theoretical Support ◽  
Dirac Materials ◽  
Structural And Electronic Properties

Abstract Using first-principles calculations, we investigated the electronic properties and band alignment of monolayered group III monochalcogenides. First, we calculated the structural and electronic properties of six group III monochalcogenides (GaS, GaSe, GaTe, InS, InSe, and InTe). We then investigated their band alignment and analysed the possibilities of forming type-I and type-II heterostructures by combining these compounds with recently developed two-dimensional (2D) semiconducting materials, as well as forming Schottky contacts by combining the compounds with 2D Dirac materials. We aim to provide solid theoretical support for the future application of group III monochalcogenides in nanoelectronics, photocatalysis, and photovoltaics.

First-principles prediction of the structural and electronic properties of zinc blende GaNxAs1−x alloys

2013 ◽  
Vol 16 (4) ◽  
pp. 1138-1147 ◽  
Author(s):  
Mohamed Issam Ziane ◽  
Zouaoui Bensaad ◽  
Tarik Ouahrani ◽  
Boutaleb Labdelli ◽  
Hamza Ben Nacer ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Zinc Blende ◽  
Structural And Electronic Properties

First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

2016 ◽  
Vol 27 (03) ◽  
pp. 1650035 ◽  
Author(s):  
Rezek Mohammad ◽  
Şenay Katırcıoğlu
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Band Gaps ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Quantum Size ◽  
Zinc Blende ◽  
Structural And Electronic Properties

Structural stability and electronic properties of GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) nanowires (NWs) in zinc-blende (ZB) ([Formula: see text] diameter [Formula: see text][Formula: see text]Å) and wurtzite (WZ) ([Formula: see text][Formula: see text]Å) phases are investigated by first-principles calculations based on density functional theory (DFT). GaAs ([Formula: see text]) and GaP ([Formula: see text]) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs[Formula: see text]P[Formula: see text] alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size effect is clearly demonstrated for all GaAs[Formula: see text]P[Formula: see text] ([Formula: see text]) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with [Formula: see text] diameter [Formula: see text][Formula: see text]Å and [Formula: see text][Formula: see text]Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs[Formula: see text]P[Formula: see text] NWs proportional to the x values around 0.25, 0.50 and 0.75.

scholarly journals Tunable Electronic Properties of Type-II SiS2/WSe2 Hetero-Bilayers

Nanomaterials ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 2037
Author(s):  
Yue Guan ◽  
Xiaodan Li ◽  
Ruixia Niu ◽  
Ningxia Zhang ◽  
Taotao Hu ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Photogenerated Electron ◽  
Strain Range ◽  
Band Alignment ◽  
Type Ii ◽  
Electron Hole ◽  
Structural And Electronic Properties ◽  
Indirect Band Gap

First-principle calculations based on the density functional theory (DFT) are implemented to study the structural and electronic properties of the SiS2/WSe2 hetero-bilayers. It is found that the AB-2 stacking model is most stable among all the six SiS2/WSe2 heterostructures considered in this work. The AB-2 stacking SiS2/WSe2 hetero-bilayer possesses a type-II band alignment with a narrow indirect band gap (0.154 eV and 0.738 eV obtained by GGA-PBE and HSE06, respectively), which can effectively separate the photogenerated electron–hole pairs and prevent the recombination of the electron–hole pairs. Our results revealed that the band gap can be tuned effectively within the range of elastic deformation (biaxial strain range from −7% to 7%) while maintaining the type-II band alignment. Furthermore, due to the effective regulation of interlayer charge transfer, the band gap along with the band offset of the SiS2/WSe2 heterostructure can also be modulated effectively by applying a vertical external electric field. Our results offer interesting alternatives for the engineering of two-dimensional material-based optoelectronic nanodevices.

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.

SIn2Te/TeIn2Se: a type-II heterojunction as water-splitting photocatalyst with high solar energy harvesting

2021 ◽  
Author(s):  
Peishen Shang ◽  
Chunxiao Zhang ◽  
Mengshi Zhou ◽  
Chaoyu He ◽  
Tao Ouyang ◽  
...  
Keyword(s):  
Energy Harvesting ◽  
Solar Energy ◽  
Water Splitting ◽  
First Principles ◽  
Type Ii ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Solar Energy Harvesting ◽  
Renewable Hydrogen

Searching for photocatalysts is crucial for the production of renewable hydrogen from water. Two-dimensional (2D) vdW heterojunctions show great potential. Using first- principles calculations within the HSE06 functional, we propose...

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