Electronic Structure of Mercury, Gold and Platinum Impurities in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
Jose R. Leite ◽  
Jose L.A. Alves
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Valence Band ◽  
Electronic Structures ◽  
Cluster Model ◽  
Tetrahedral Site ◽  
Shallow Donor ◽  
Molecular Cluster ◽  
Vacancy Model ◽  
Isoelectronic Impurities

AbstractThe electronic structures of substitutional and tetrahedral-site interstitial Hg+, Auo and Pt− isoelectronic impurities in silicon have been analysed. The centers are theoretically described by the Watson-sphereterminated molecular cluster model within the framework of the multiplescattering Xa formalism. At the substitutional sites the centers are related to the “vacancy” model recently proposed to describe the properties of the elements at the end of the transition-metal series. At the interstitialsites the impurities introduce a hyperdeep s-like level close to the bottom of the valence band and, in agreement with experiments, do not show shallow donor activities. For all the analysed centers the d-states remain fully occupied below, or within, the valence band.

Theory Of 3d Transition Metal Defects In 3C SiC

1996 ◽  
Vol 442 ◽  
Author(s):  
Harald Overhof
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Electronic Properties ◽  
Crystal Field ◽  
High Spin ◽  
Crystal Field Splitting ◽  
Large Crystal ◽  
Field Splitting ◽  
Vacancy Model ◽  
The Difference

AbstractThe electronic properties of 3d transition metal (TM) defects located on one of the four different tetrahedral positions in 3C SiC are shown to be quite site-dependent. We explain the differences for the 3d TMs on the two substitutional sites within the vacancy model: the difference of the electronic structure between the carbon vacancy VC and the silicon vacancy VSi is responsible for the differences of the 3d TMs. The electronic properties of 3d TMs on the two tetrahedral interstitial sites differ even more: the TMs surrounded tetrahedrally by four Si atoms experience a large crystal field splitting while the tetrahedral C environment does not give rise to a significant crystal field splitting at all. It is only in the latter case that high-spin configurations are predicted.

Molecular cluster model of the electronic structure of substitutional impurities in gallium arsenide

1989 ◽  
Vol 1 (6) ◽  
pp. 587-591 ◽  
Author(s):  
Maurizio Casarin ◽  
Andrea Vittadini ◽  
David Ajo ◽  
Gaetano Granozzi ◽  
Eugenio Tondello
Keyword(s):  
Gallium Arsenide ◽  
Electronic Structure ◽  
Cluster Model ◽  
Molecular Cluster ◽  
Substitutional Impurities

scholarly journals (112) Surface of CuInSe2Thin Films with Doped Cd Atoms

2015 ◽  
Vol 2015 ◽  
pp. 1-7
Author(s):  
Bo Yin ◽  
Chaogang Lou
Keyword(s):  
Thin Films ◽  
Electronic Structure ◽  
Valence Band ◽  
Electronic Structures ◽  
Formation Energy ◽  
Valence Band Maximum ◽  
Band Maximum ◽  
Doping Behavior

The doping behavior of Cd atoms in the CuInSe2thin films and their influences on electronic structures are investigated. The doped Cd atoms replace Cu atoms and prefer to stay at the (112) surface of the thin films. They combine with Cu vacancies to form defect pairs due to low formation energy. The Cd atom does not by itself modify significantly the electronic structure of the surface, but the defect pairs have important influences. They result in a down shift of valence band maximum and form a hole barrier at the surface, which can prevent holes from reaching the surface and reduce the recombination of carriers.

Electronic structure modification in two-dimensional pentagonal PdS2 by external strain

2021 ◽  
Author(s):  
Mridu Sharma ◽  
Ranber Singh
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Valence Band ◽  
Electronic Structures ◽  
Two Dimensional ◽  
Structure Modification ◽  
Indirect Band Gap ◽  
D Orbitals ◽  
External Strain

We investigated the electronic structure modifications in two-dimensional (2D) pentagonal PdS<sub>2</sub> materials by external strains. In the absence of external strain the 2D pentagonal PdS<sub>2</sub> materials are indirect band gap semiconductors. The band gap decreases with an increase in the number of stacking PdS<sub>2</sub> monolayers. The external uniaxial and biaxial strains significantly modify the contributions of p-orbitals of S atoms and d-orbitals of Pd atoms to the conduction and valence band edges. It consequently modify the electronic structures of 2D pentagonal PdS<sub>2</sub> materials. This strain tunability of electronic structures of 2D pentagonal PdS<sub>2</sub> materials may be useful for their electro-mechanical applications.

Electronic Structure of Bimetallic FemAln (m+n=6) Clusters

2009 ◽  
Vol 79-82 ◽  
pp. 1333-1336 ◽  
Author(s):  
Shou Gang Chen ◽  
Wei Wei Sun ◽  
Shuai Qin Yu ◽  
Xun Jun Yin ◽  
Yan Sheng Yin
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Ionization Potential ◽  
Electronic Structures ◽  
Cluster Model ◽  
Theoretical Study ◽  
Finite Size ◽  
Vertical Ionization Potential ◽  
Stable Clusters ◽  
Insight Into

Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.

The Mechanism of Slow Component Suppression in Lanthanum Doped Barium Fluoride Crystal

1994 ◽  
Vol 348 ◽  
Author(s):  
Gu Mu ◽  
Chen Lingyan ◽  
Li Qing ◽  
Wang Liming ◽  
Xiang Kaihua
Keyword(s):  
Electronic Structures ◽  
Cluster Model ◽  
Local Density ◽  
Slow Component ◽  
Barium Fluoride ◽  
Molecular Cluster ◽  
Entire System ◽  
Scintillation Light ◽  
Hartree Fock ◽  
Self Consistent

ABSTRACTThe electronic structures of pure BaF2 crystal and lanthanum doped BaF2 crystal have been calculated in a self-consistent molecular-cluster model. The cluster is embedded in the crystal lattice and the entire system treatediteratively in the Hartree-Fock-Slater local-density theory. As lanthanum doped BaF2 is concerned, the obtained results revealed that the F1–i which is introduced by the lanthanum may contribute to the suppression ofthe slow component in the scintillation light of BaF2 crystal.

Exploring the frontier between polar intermetallics and Zintl phases for the examples of the prolific ALnTnTe3-type alkali metal (A) lanthanide (Ln) late transition metal (Tn) tellurides

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Katharina Eickmeier ◽  
Simon Steinberg
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Crystal Structures ◽  
Electronic Structures ◽  
Basic Research ◽  
Structural Features ◽  
Transition Elements ◽  
Zintl Phases ◽  
Group I ◽  
Polar Intermetallics

Abstract Understanding electronic structures is important in order to interpret and to design the chemical and physical properties of solid-state materials. Among those materials, tellurides have attracted an enormous interest, because several representatives of this family are at the cutting edge of basic research and technologies. Despite this relevance of tellurides with regard to the design of materials, the interpretations of their electronic structures have remained challenging to date. For instance, most recent research on tellurides, which primarily comprise post-transition elements, revealed a remarkable electronic state, while the distribution of the valence electrons in tellurides comprising group-I/II elements could be related to the structural features by applying the Zintl-Klemm-Busmann concept. In the cases of tellurides containing transition metals the applications of the aforementioned idea should be handled with care, as such tellurides typically show characteristics of polar intermetallics rather than Zintl phases. And yet, how may the electronic structure look like for a telluride that consists of a transition metal behaving like a p metal? To answer this question, we examined the electronic structure for the quaternary RbTbCdTe3 and provide a brief report on the crystal structures of the isostructural compounds RbErZnTe3 and RbTbCdTe3, whose crystal structures have been determined by means of X-ray diffraction experiments for the very first time.

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