scholarly journals Inter-Layer Coupling Induced Valence Band Edge Shift in Mono- to Few-Layer MoS2

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Daniel J. Trainer ◽  
Aleksei V. Putilov ◽  
Cinzia Di Giorgio ◽  
Timo Saari ◽  
Baokai Wang ◽  
...  
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Valence Band ◽  
Chemical Vapor ◽  
Band Edge ◽  
Scanning Tunneling ◽  
Valence Band Edge ◽  
Tunneling Microscopy ◽  
Direct Band

Abstract Recent progress in the synthesis of monolayer MoS2, a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here, we report a study of highly crystalline islands of MoS2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS2 as a function of the number of layers at the nanoscale and show in-depth how the band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS2.

scholarly journals Defects in SiC for Quantum Computing

MRS Advances ◽  
2019 ◽  
Vol 4 (40) ◽  
pp. 2217-2222
Author(s):  
Renu Choudhary ◽  
Rana Biswas ◽  
Bicai Pan ◽  
Durga Paudyal
Keyword(s):  
Band Gap ◽  
Valence Band ◽  
Density Functional ◽  
Single Photon ◽  
Band Edge ◽  
Valence Band Edge ◽  
Dangling Bonds ◽  
Defect Levels ◽  
Formation Energies ◽  
Qubit Operation

AbstractMany novel materials are being actively considered for quantum information science and for realizing high-performance qubit operation at room temperature. It is known that deep defects in wide-band gap semiconductors can have spin states and long coherence times suitable for qubit operation. We theoretically investigate from ab-initio density functional theory (DFT) that the defect states in the hexagonal silicon carbide (4H-SiC) are potential qubit materials. The DFT supercell calculations were performed with the local-orbital and pseudopotential methods including hybrid exchange-correlation functionals. Di-vacancies in SiC supercells yielded defect levels in the gap consisting of closely spaced doublet just above the valence band edge, and higher levels in the band gap. The divacancy with a spin state of 1 is charge neutral. The divacancy is characterized by C-dangling bonds and a Si-dangling bonds. Jahn-teller distortions and formation energies as a function of the Fermi level and single photon interactions with these defect levels will be discussed. In contrast, the anti-site defects where C, Si are interchanged have high formation energies of 5.4 eV and have just a single shallow defect level close to the valence band edge, with no spin. We will compare results including the defect levels from both the electronic structure approaches.

Electronic Structure of Defects in Amorphous Silicon Nitride

1992 ◽  
Vol 284 ◽  
Author(s):  
John Robertson
Keyword(s):  
Electronic Structure ◽  
Silicon Nitride ◽  
Percolation Threshold ◽  
Amorphous Silicon ◽  
Electronic Properties ◽  
Valence Band ◽  
Band Edge ◽  
Valence Band Edge ◽  
Dangling Bonds ◽  
Amorphous Silicon Nitride

ABSTRACTThe paper reviews the electronic properties of defects in amorphous silicon nitride (a-Si3N4) and the hydrogenated alloys a-SiNx:H. The main defects in a-Si3N4 are the Si and N dangling bonds (DBs). The Si DB forms a sp3 state near midgap, while the N DB forms a highly localized pπ level just above the valence band edge. The behaviour of the alloys changes near x ≈ 1.1, the percolation threshold of Si-Si bonds. In the Si-rich alloys, both band edges are Si-like, only Si DBs are seen and their density is controlled by equilibration with weak Si-Si bonds. The x>1.1 alloys behave like silicon nitride; the valence band changes towards N pπ-like, both Si and N DBs can arise, the Si DB can have a high density and prefers to be in its charged diamagnetic configurations.

STM studies of crystal growth

1991 ◽  
Vol 49 ◽  
pp. 374-375
Author(s):  
M. G. Lagally
Keyword(s):  
Crystal Growth ◽  
Molecular Beam ◽  
Chemical Vapor ◽  
Sputter Deposition ◽  
Field Of View ◽  
Scanning Tunneling ◽  
Wide Field ◽  
Tunneling Microscopy ◽  
Wide Field Of View ◽  
The One

It has been recognized since the earliest days of crystal growth that kinetic processes of all Kinds control the nature of the growth. As the technology of crystal growth has become ever more refined, with the advent of such atomistic processes as molecular beam epitaxy, chemical vapor deposition, sputter deposition, and plasma enhanced techniques for the creation of “crystals” as little as one or a few atomic layers thick, multilayer structures, and novel materials combinations, the need to understand the mechanisms controlling the growth process is becoming more critical. Unfortunately, available techniques have not lent themselves well to obtaining a truly microscopic picture of such processes. Because of its atomic resolution on the one hand, and the achievable wide field of view on the other (of the order of micrometers) scanning tunneling microscopy (STM) gives us this opportunity. In this talk, we briefly review the types of growth kinetics measurements that can be made using STM. The use of STM for studies of kinetics is one of the more recent applications of what is itself still a very young field.

scholarly journals Calculation of Band Offsets of Mg(OH)2-Based Heterostructures

2021 ◽  
Vol 2 (3) ◽  
pp. 274-283
Author(s):  
Masaya Ichimura
Keyword(s):  
Solar Cells ◽  
Valence Band ◽  
Dye Sensitized Solar Cells ◽  
Band Alignment ◽  
First Principles Calculation ◽  
Band Edge ◽  
Level Energy ◽  
Type I ◽  
Valence Band Edge ◽  
Generalized Gradient

The band alignment of Mg(OH)2-based heterostructures is investigated based on first-principles calculation. (111)-MgO/(0001)-Mg(OH)2 and (0001)-wurtzite ZnO/(0001)-Mg(OH)2 heterostructures are considered. The O 2s level energy is obtained for each O atom in the heterostructure supercell, and the band edge energies are evaluated following the procedure of the core-level spectroscopy. The calculation is based on the generalized gradient approximation with the on-site Coulomb interaction parameter U considered for Zn. For MgO/Mg(OH)2, the band alignment is of type II, and the valence band edge of MgO is higher by 1.6 eV than that of Mg(OH)2. For ZnO/Mg(OH)2, the band alignment is of type I, and the valence band edge of ZnO is higher by 0.5 eV than that of Mg(OH)2. Assuming the transitivity rule, it is expected that Mg(OH)2 can be used for certain types of heterostructure solar cells and dye-sensitized solar cells to improve the performance.

Room temperature observation of the correlation between atomic and electronic structure of graphene on Cu(110)

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 98001-98009 ◽  
Author(s):  
Thais Chagas ◽  
Thiago H. R. Cunha ◽  
Matheus J. S. Matos ◽  
Diogo D. dos Reis ◽  
Karolline A. S. Araujo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chemical Vapor Deposition ◽  
Scanning Tunneling Microscopy ◽  
Vapor Deposition ◽  
Room Temperature ◽  
Chemical Vapor ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Temperature Observation ◽  
Atomic And Electronic Structure

We have used atomically-resolved scanning tunneling microscopy and spectroscopy to study the interplay between the atomic and electronic structure of graphene formed on copper via chemical vapor deposition.

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