Tuning the electronic properties and band alignment of GeSe/phosphorene lateral heterostructure

Abstract Vertically stacked heterostructures have received extensive attention because of their tunable electronic structures and outstanding optical properties. In this work, we have studied the structural, electronic and optical properties of vertically stacked GaS-SnS2 heterostructure under the frame of density functional theory. We find that the stacked GaS-SnS2 heterostructure is a semiconductor with suitable indirect band gaps of 1.82 eV, exhibiting a type-II band alignment for easily separating the photo-generated carriers. The electronic properties of GaS-SnS2 heterostructure can be effectively tuned by external strain and electric field. The optical absorption of GaS-SnS2 heterostructure is more enhanced by comparison with the GaS monolayer and SnS2 monolayer in the visible light. Our results suggest that GaS-SnS2 heterostructure is a promising candidate for the photocatalyst and photoelectronic devices in visible light.

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Tunable electronic properties of the novel g-ZnO/1T-TiS2 vdW heterostructure by electric field and strain: crossovers in bandgap and band alignment types

Physical Chemistry Chemical Physics ◽

10.1039/d0cp00524j ◽

2020 ◽

Vol 22 (14) ◽

pp. 7412-7420 ◽

Cited By ~ 6

Author(s):

Kourosh Rahimi

Keyword(s):

Electric Field ◽

Electronic Properties ◽

Band Alignment ◽

The Novel ◽

Biaxial Strain ◽

Tunable Bandgap ◽

Vdw Heterostructure

The promising g-ZnO/1T-TiS2 vdW heterostructure with tunable bandgap and band alignment type under biaxial strain and electric field was proposed.

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Stacking and electric field effects on the band alignment and electronic properties of the GeC/GaSe heterostructure

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2020.114050 ◽

2020 ◽

Vol 120 ◽

pp. 114050

Author(s):

Dat D. Vo ◽

Vo T.T. Vi ◽

Tan Phat Dao ◽

Tuan V. Vu ◽

Huynh V. Phuc ◽

...

Keyword(s):

Electric Field ◽

Electronic Properties ◽

Band Alignment ◽

Electric Field Effects ◽

Field Effects

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

Physical Chemistry Chemical Physics ◽

10.1039/c9cp00733d ◽

2019 ◽

Vol 21 (15) ◽

pp. 7765-7772 ◽

Cited By ~ 8

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.

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Electronic properties of the Sn1−xPbxO alloy and band alignment of the SnO/PbO system: a DFT study

Scientific Reports ◽

10.1038/s41598-020-73703-y ◽

2020 ◽

Vol 10 (1) ◽

Author(s):

N. Kelaidis ◽

S. Bousiadi ◽

M. Zervos ◽

A. Chroneos ◽

N. N. Lathiotakis

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Density Functional ◽

Hydrogen Generation ◽

Valence Band Maximum ◽

Oxide System ◽

Band Alignment ◽

Oxide Thin Film ◽

Ternary Oxide ◽

P Type

Abstract Tin monoxide (SnO) has attracted attention due to its p-type character and capability of ambipolar conductivity when properly doped, properties that are beneficial for the realization of complementary oxide thin film transistors technology, transparent flexible circuits and optoelectronic applications in general. However, its small fundamental band gap (0.7 eV) limits its applications as a solar energy material, therefore tuning its electronic properties is necessary for optimal performance. In this work, we use density functional theory (DFT) calculations to examine the electronic properties of the Sn1−xPbxO ternary oxide system. Alloying with Pb by element substitution increases the band gap of SnO without inducing defect states in the band gap retaining the anti-bonding character of the valence band maximum which is beneficial for p-type conductivity. We also examine the properties of the SnO/PbO heterojunction system in terms of band alignment and the effect of the most common intrinsic defects. A broken gap band alignment for the SnO/PbO heterojunction is calculated, which can be attractive for energy conversion in solar cells, photocatalysis and hydrogen generation.

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Lateral heterostructures of monolayer group-IV monochalcogenides: band alignment and electronic properties

Journal of Materials Chemistry C ◽

10.1039/c7tc00595d ◽

2017 ◽

Vol 5 (15) ◽

pp. 3788-3795 ◽

Cited By ~ 53

Author(s):

Kai Cheng ◽

Yu Guo ◽

Nannan Han ◽

Yan Su ◽

Junfeng Zhang ◽

...

Keyword(s):

Electronic Properties ◽

Group Iv ◽

Band Alignment ◽

Band Alignments

Band alignments of lateral heterostructures of group-IV monochalcogenides.

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

Scientific Reports ◽

10.1038/s41598-019-49890-8 ◽

2019 ◽

Vol 9 (1) ◽

Cited By ~ 5

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.

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Role of Surfaces and Interfaces for the Electronic Properties of Conducting Oxides

MRS Proceedings ◽

10.1557/proc-666-f1.10 ◽

2001 ◽

Vol 666 ◽

Cited By ~ 7

Author(s):

Andreas Klein

Keyword(s):

Work Function ◽

Electronic Properties ◽

Photoelectron Spectroscopy ◽

Band Alignment ◽

Surface Band ◽

Band Bending ◽

Conducting Oxides ◽

Degenerate Semiconductors ◽

Surfaces And Interfaces

ABSTRACTTransparent conductive oxides (TCOs) are generally considered as degenerate semiconductors doped intrinsically by oxygen vacancies and by intentionally added dopants. For some applications a high work function is required in addition to high conductivity and it is desired to tune both properties independently. To increase the work function, the distance between the Fermi energy and the vacuum level must increase, which can be realized either by electronic surface dipoles or by space charge layers. Photoelectron spectroscopy data of in-situ prepared samples clearly show that highly doped TCOs can show surface band bending of the order of 1 eV. It is further shown that the band alignment at heterointerfaces between TCOs and other materials, which are crucial for many devices, are also affected by such band bending. The origin of the band bending, which seems to be general to all TCOs, depends on TCO thin film and surface processing conditions. The implication of surface band bending on the electronic properties of thin films and interfaces are discussed.

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