scholarly journals Conduction Band Engineering of Half-Heusler Thermoelectrics Using Orbital Chemistry

2022 ◽  
Author(s):  
Shuping Guo ◽  
Shashwat Anand ◽  
Madison K. Brod ◽  
Yongsheng Zhang ◽  
G. Jeffrey Snyder
Keyword(s):  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Thermoelectric Materials ◽  
Band Engineering

Semiconducting half-Heusler (HH, XYZ) phases are promising thermoelectric materials owing to their versatile electronic properties. Because the valence band of half-Heusler phases benefits from the valence band extrema at several...

scholarly journals Conduction Band Engineering of Half-Heusler Thermoelectrics Using Orbital Chemistry

2021 ◽  
Author(s):  
Shuping Guo ◽  
Shashwat Anand ◽  
Madison K. Brod ◽  
Yongsheng Zhang ◽  
G. Jeffrey Snyder
Keyword(s):  
Valence Band ◽  
Conduction Band ◽  
High Symmetry ◽  
Electron Configuration ◽  
Band Engineering ◽  
Conduction Bands ◽  
Orbital Phase ◽  
The Difference ◽  
P Type ◽  
Orbital Character

Semiconducting half-Heusler (HH, XYZ) phases are promising thermoelectric materials owing to their versatile electronic properties. Because the valence band of half-Heusler phases benefit from the valence band extrema at several high-symmetry points in the Brillouin zone (BZ), it is possible to engineer better p-type HH materials through band convergence. However, the thermoelectric studies of n-type HH phases have been lagging behind since the conduction band minimum is always at the same high-symmetry point (X) in the BZ, giving the impression that there is little opportunity for band engineering. Here we study the n-type orbital diagram of 69 HHs, and show that there are two competing conduction bands with very different effective masses actually at the same X point in the BZ, which can be engineered to be converged. The two conduction bands are dominated by the d orbitals of X and Y atoms, respectively. The energy offset between the two bands depends on the difference in electron configuration and electronegativity of the X and Y atoms. Based on the orbital phase diagram, we provide the strategy to engineer the conduction band convergence by mixing the HH compounds with the reverse band offsets. We demonstrate the strategy by alloying VCoSn and TaCoSn. The V0.5Ta0.5CoSn mixture presents the high conduction band convergence and corresponding significantly larger density-of-states effective mass than either VCoSn or TaCoSn. Our work indicates that analyzing the orbital character of band edges provides new insight into engineering thermoelectric performance of HH compounds.

Study of Electronic Properties and UV-Vis Spectrum of a Single Molecule as Molecular Electronics

2021 ◽  
Vol 19 (10) ◽  
pp. 77-81
Author(s):  
Khalid Jabbar Mutashar ◽  
Jabir Shaker Hameed ◽  
Hamid Ibrahim Abbood
Keyword(s):  
Absorption Spectrum ◽  
Electronic Properties ◽  
Valence Band ◽  
Molecular Electronics ◽  
Conduction Band ◽  
Single Molecule ◽  
Energy Gap ◽  
Basis Sets ◽  
Direct Transition ◽  
Wide Range

Current study deals with electronic properties and absorption spectrum calculations for a single molecule. The calculations were done based on the theory of density function DF. Our result showed the large basis sets 6-31G (d, P) with functional B3LYP is a suitable using for the relaxation of the studied structure. We showed a single molecule has small value of energy gap; it takes place in a wide range of molecular electronics as semiconductor material. The molecule is a soft molecule and can an electron to be transfer easily from valence band to conduction band. A single molecule can be interacting with the surrounding species due to it is higher electrophilic index. There is no direct transition from valence to conduction for a single molecule, the transition is recorded from sublevel in valence band to conduction band.

scholarly journals Tuning Electronic Properties of the SiC-GeC Bilayer by External Electric Field: A First-Principles Study

Micromachines ◽  
2019 ◽  
Vol 10 (5) ◽  
pp. 309
Author(s):  
Min Luo ◽  
Bin Yu ◽  
Yu-e Xu
Keyword(s):  
Band Structure ◽  
Electric Field ◽  
Fermi Level ◽  
Electronic Properties ◽  
External Electric Field ◽  
Valence Band ◽  
Conduction Band ◽  
First Principles ◽  
First Principles Calculations ◽  
Direct Bandgap

First-principles calculations were used to investigate the electronic properties of the SiC/GeC nanosheet (the thickness was about 8 Å). With no electric field (E-field), the SiC/GeC nanosheet was shown to have a direct bandgap of 1.90 eV. In the band structure, the valence band of the SiC/GeC nanosheet was mainly made up of C-p, while the conduction band was mainly made up of C-p, Si-p, and Ge-p, respectively. Application of the E-field to the SiC/GeC nanosheet was found to facilitate modulation of the bandgap, regularly reducing it to zero, which was linked to the direction and strength of the E-field. The major bandgap modulation was attributed to the migration of C-p, Si-p, and Ge-p orbitals around the Fermi level. Our conclusions might give some theoretical guidance for the development and application of the SiC/GeC nanosheet.

Structural and Electronic Structure of SnO2 by the First-Principle Study

2012 ◽  
Vol 725 ◽  
pp. 265-268 ◽  
Author(s):  
Minoru Oshima ◽  
Kenji Yoshino
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Valence Band Maximum ◽  
First Principle ◽  
Band Maximum ◽  
First Principle Calculations ◽  
Calculation Results ◽  
Good Agreement

We performed first-principle calculations to investigate the effects of F, Cl and Sb impurities on the electronic properties of SnO2. We obtained, firstly, the electronic structure of SnO2, a valence band maximum of SnO2is an O 2p orbital and a conduction band minimum was an antibonding Sn 5s and O 2p orbitals dominantly. Secondly, those impurites doped SnO2was obtained the electronic structure. The F, Cl and Sb impurities as n-type dopants exhibited shallow donors. This calculation results were in good agreement with our prvious experiment that we obtained the low resistivity SnO2.

scholarly journals Получение наноразмерных пленок CoSiO на поверхности СoSi-=SUB=-2-=/SUB=- методом ионной имплантации

2020 ◽  
Vol 46 (16) ◽  
pp. 16
Author(s):  
С.Б. Донаев
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Valence Band ◽  
Conduction Band ◽  
Density Of State ◽  
Energy Bands

The morphology, composition, and electronic properties of the CoSiO film obtained on the CoSi2/Si(111) surface by implantation of O2+ ions in combination with annealing were studied. The parameters of energy bands are determined and information on the density of state of electrons of the valence band and conduction band is obtained. In particular, it was shown that the band gap of this film is ~ 2.4 eV.

scholarly journals Влияние ионов неодима (III) на фотолюминесценцию сульфидов кадмия и цинка в полиакрилатной матрице

2022 ◽  
Vol 56 (2) ◽  
pp. 229
Author(s):  
В.П. Смагин ◽  
А.А. Исаева ◽  
Е.А. Шелепова
Keyword(s):  
Methyl Methacrylate ◽  
Valence Band ◽  
Conduction Band ◽  
Structural Defects ◽  
Excitation Spectra ◽  
Nanoscale Particles ◽  
Semiconductor Structures ◽  
Semiconductor Particles ◽  
Optically Transparent

Nanoscale particles ZnS:Nd3+, CdS:Nd3+ and (Zn,Cd)S:Nd3+ were synthesized and doped in a polymerizing methyl methacrylate medium during the production of optically transparent polyacrylate composites of the composition PMMA/ZnS:Nd3+, PMMA/CdS:Nd3+ and PMMA/(Zn,Cd)S:Nd3+. The excitation of photoluminescence (FL) and FL of semiconductor structures in composites is associated with the transition of electrons from the valence band to the conduction band and to the levels of structural defects of semiconductor particles, followed by recombination at these levels. Based on changes in the excitation spectra of FL and FL composites, assumptions are made about the structure of particles, the distribution of Nd3+ ions in it and their effect on photoluminescence.

Conduction band engineering in InGaAs/GaAs [111] multiple quantum well p-i-n photodiodes

1993 ◽  
Vol 14 (4) ◽  
pp. 287 ◽  
Author(s):  
J.L. Sánchez-Rojas ◽  
A. Sacedón ◽  
F. Calle ◽  
E. Calleja ◽  
E. Muñoz
Keyword(s):  
Quantum Well ◽  
Conduction Band ◽  
Multiple Quantum Well ◽  
Multiple Quantum ◽  
Band Engineering

POLARIZATION PROPERTIES OF SYNCHROTRON RADIATION IN THE STUDY OF ANISOTROPIC INSULATING CRYSTALS

2002 ◽  
Vol 09 (01) ◽  
pp. 469-472
Author(s):  
V. N. KOLOBANOV ◽  
I. A. KAMENSKIKH ◽  
V. V. MIKHAILIN ◽  
I. N. SHPINKOV ◽  
D. A. SPASSKY ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Energy Transfer ◽  
Synchrotron Radiation ◽  
Valence Band ◽  
Conduction Band ◽  
Electronic States ◽  
Absorption Region ◽  
New Information ◽  
Fundamental Absorption Region

The optical properties of a wide series of the tungstates with the scheelite and wolframite crystal structure at the threshold of the fundamental absorption region were studied. New information about the influence of the electronic states forming the bottom of the conduction band and the top of the valence band on the formation of emission centers and mechanisms of energy transfer to these centers was obtained.

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