Tuning the electronic properties of Ti–MoS2 contacts through introducing vacancies in monolayer MoS2

2015 ◽  
Vol 17 (10) ◽  
pp. 6700-6704 ◽  
Author(s):  
Li-ping Feng ◽  
Jie Su ◽  
Da-peng Li ◽  
Zheng-tang Liu
Keyword(s):  
Electronic Properties ◽  
Electronic Structures ◽  
Monolayer Mos2

Ti–MoS2 top contacts with intrinsic vacancies in monolayer MoS2 show novel electronic structures and electronic properties.

scholarly journals Electronic Properties of Triangle Molybdenum Disulfide (MoS2) Clusters with Different Sizes and Edges

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 1157
Author(s):  
Songsong Wang ◽  
Changliang Han ◽  
Liuqi Ye ◽  
Guiling Zhang ◽  
Yangyang Hu ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Molecular Orbital ◽  
Electronic Structures ◽  
Edge States ◽  
Frontier Orbitals ◽  
Edge Structure ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

The electronic structures and transition properties of three types of triangle MoS2 clusters, A (Mo edge passivated with two S atoms), B (Mo edge passivated with one S atom), and C (S edge) have been explored using quantum chemistry methods. The highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap of B and C is larger than that of A, due to the absence of the dangling of edge S atoms. The frontier orbitals (FMOs) of A can be divided into two categories, edge states from S3p at the edge and hybrid states of Mo4d and S3p covering the whole cluster. Due to edge/corner states appearing in the FMOs of triangle MoS2 clusters, their absorption spectra show unique characteristics along with the edge structure and size.

Electronic properties of intrinsic vacancies in single-layer CaF2 and its heterostructure with monolayer MoS2

2021 ◽  
Vol 130 (5) ◽  
pp. 055301
Author(s):  
Zhenzhen Li ◽  
Mehmet Baskurt ◽  
Hasan Sahin ◽  
Shiwu Gao ◽  
Jun Kang
Keyword(s):  
Electronic Properties ◽  
Single Layer ◽  
Monolayer Mos2

DFT Investigation of Substitution Effects on the Electronic Properties of Perylene Bisimides Derivatives

2014 ◽  
Vol 513-517 ◽  
pp. 347-350
Author(s):  
Bo Wei Chen ◽  
Ye Wei Xu ◽  
Lin Zhang
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Absorption Spectra ◽  
Electronic Structures ◽  
Semiconductor Materials ◽  
Substitution Effects ◽  
Density Functions ◽  
Computational Results ◽  
Good Accordance ◽  
Perylene Bisimides

Perylene Bisimides Derivatives (PBIs) are typical semiconductor materials. The electronic structures of PBIs were successfully investigated by density functions theory (DFT). The computational results were in the good accordance with the experimental UV-vis spectra. Additionally, the electronic structure and the variational UV-vis absorption spectra of PBIs were explained.

Tunable electronic properties of GaS-SnS2 heterostructure by strain and electric field

2021 ◽  
Author(s):  
Dahua Ren ◽  
Qiang Li ◽  
Kai Qian ◽  
Xingyi Tan
Keyword(s):  
Optical Properties ◽  
Electric Field ◽  
Visible Light ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Alignment ◽  
Promising Candidate ◽  
Functional Theory ◽  
External Strain

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.

scholarly journals Tuning the electronic properties of transition-metal trichalcogenides via tensile strain

Nanoscale ◽  
2015 ◽  
Vol 7 (37) ◽  
pp. 15385-15391 ◽  
Author(s):  
Ming Li ◽  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Tensile Strain ◽  
Two Dimensional ◽  
Functional Theory ◽  
Comprehensive Study

A comprehensive study of the effect of tensile strain (ε = 0% to 8%) on the electronic structures of two-dimensional (2D) transition-metal trichalcogenide (TMTC) monolayers MX3 (M = Ti, Zr, Hf, Nb; X = S, Se Te) is performed on the basis of density functional theory (DFT) computation.

Enhancing the electronic properties and quantum efficiency of sulfonyl/phosphoryl-substituted blue iridium complexes via different ancillary ligands

2015 ◽  
Vol 39 (5) ◽  
pp. 4147-4153 ◽  
Author(s):  
Yanling Si ◽  
Shuai Zhang ◽  
Nan Qu ◽  
Guoyou Luan ◽  
Zhijian Wu
Keyword(s):  
Electronic Properties ◽  
Quantum Efficiency ◽  
Electronic Structures ◽  
Energy Gap ◽  
Emission Spectra ◽  
Iridium Complexes ◽  
Ancillary Ligands ◽  
Absorption And Emission ◽  
Absorption And Emission Spectra

The influence of the ancillary ligands for iridium complexes on the electronic structures, absorption and emission spectra, and quantum efficiency was investigated. The results reveal that they not only tune the energy gap but also enhance the quantum efficiency.

scholarly journals The Effects of Atomic-Scale Strain Relaxation on the Electronic Properties of Monolayer MoS2

ACS Nano ◽  
2019 ◽  
Vol 13 (7) ◽  
pp. 8284-8291 ◽  
Author(s):  
Daniel J. Trainer ◽  
Yuan Zhang ◽  
Fabrizio Bobba ◽  
Xiaoxing Xi ◽  
Saw-Wai Hla ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Strain Relaxation ◽  
Atomic Scale ◽  
Monolayer Mos2

Electronic structures and magnetic properties of S vacancy and Mn doped monolayer MoS2: A first-principle study

2019 ◽  
Vol 301 ◽  
pp. 113702 ◽  
Author(s):  
Long Lin ◽  
Jingtao Huang ◽  
Weiyang Yu ◽  
Linghao Zhu ◽  
Hualong Tao ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structures ◽  
First Principle ◽  
Monolayer Mos2 ◽  
Mn Doped

scholarly journals van der Waals trilayers and superlattices: modification of electronic structures of MoS2 by intercalation

Nanoscale ◽  
2014 ◽  
Vol 6 (9) ◽  
pp. 4566-4571 ◽  
Author(s):  
Ning Lu ◽  
Hongyan Guo ◽  
Lu Wang ◽  
Xiaojun Wu ◽  
Xiao Cheng Zeng
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Van Der Waals ◽  
Two Dimensional ◽  
First Principles Study

We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between a MoS2 bilayer to form various MoS2/ML/MoS2 sandwich trilayers.

Electronic structures, magnetic properties and band alignments of 3d transition metal atoms doped monolayer MoS2

2018 ◽  
Vol 382 (2-3) ◽  
pp. 111-115 ◽  
Author(s):  
Maokun Wu ◽  
Xiaolong Yao ◽  
Yuan Hao ◽  
Hong Dong ◽  
Yahui Cheng ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Electronic Structures ◽  
Monolayer Mos2 ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Band Alignments
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