Modeling of the Properties of Dopants in the NLO Semiconductor CdGeAs2

1999 ◽  
Vol 607 ◽  
Author(s):  
Ravindra Pandey ◽  
Melvin C. Ohmer ◽  
A. Costales ◽  
J. M. Recio
Keyword(s):  
Experimental Data ◽  
Band Gap ◽  
Shell Model ◽  
Interatomic Potential ◽  
Host Lattice ◽  
Binding Energies ◽  
First Principle ◽  
Group Iii ◽  
Model Study

AbstractThe results of a shell-model study on CdGeAs2 doped with Cu, Ag, B, Al, Ga, and In are presented here. The pairwise interatomic potential terms representing the interaction of dopants with the host lattice ions are derived using first principle methods while empirical fitting methods are used for the host-lattice potentials. Defect calculations based on Mott-Littleton methodology predict small binding energies for Cu and Ag substituting Cd in the lattice which are in agreement with the available experimental data. The group III dopants (i.e. B, Al, Ga and In) at the Ge site are predicted to have large binding energies for a hole placing acceptor levels in the middle of the band gap.

Atomistic Calculations of Dopant Binding Energies in ZnGeP2

1997 ◽  
Vol 484 ◽  
Author(s):  
Ravindra Pandey ◽  
Melvin C. Ohmer ◽  
A. Costales ◽  
J. M. Recio
Keyword(s):  
Experimental Data ◽  
Band Gap ◽  
Interatomic Potential ◽  
Host Lattice ◽  
Binding Energies ◽  
First Principle ◽  
Atomistic Model ◽  
Group Iii ◽  
Atomistic Calculations

AbstractAtomistic model has been applied to study various cation dopants, namely Cu, Ag, B, Al, Ga and In in ZnGeP2. The pairwise interatomic potential terms representing the interaction of dopants with the host lattice ions are derived using first principle methods. Defect calculations based on Mott-Littleton methodology predict small binding energies for Cu and Ag substituting Zn in the lattice which are in agreement with the available experimental data. The group III dopants (i.e. B, Al, Ga and In) at the Ge site are predicted to have large binding energies for a hole except B which shows a distinct behavior. This may be due to large mismatch in atomic sizes of B and Ge. At the Zn site, the calculated binding energies of the group III dopants place donor levels in the middle of the band gap.

First principle investigation of stuctural, electronic, and thermoelectric properties of Ga1-xInxP (x = 0.0 to 1.0) alloys

2022 ◽  
Author(s):  
Abeer AlObaid
Keyword(s):  
Electrical Conductivity ◽  
Band Gap ◽  
Thermoelectric Properties ◽  
Power Factor ◽  
Figure Of Merit ◽  
First Principle ◽  
Group Iii V Semiconductors ◽  
Thermoelectric Devices ◽  
Group Iii ◽  
Maximum Value

Abstract Group III-V semiconductors are extensively studied for various technological applications. Different properties of Ga1-xInxP such as electronic, optical, elastic, thermal and mechanical, etc. were studied under different concentrations. However, there is no evident for thermoelectric performance of Ga1-xInxP (x = 0.0, 0.25, 0.50, 0.75 and 1.0). In the present study, we have calculated the structural, electronic and thermoelectric behavior of Ga1-xInxP by utilizing the WIEN2K package. The InP show indirect semiconductor nature of band gap of 2.1 eV. By adding the concentration of In, the band gap nature shifts from indirect to direct with a decrease in the band gap. For thermoelectric properties, Seebeck, thermal and electrical conductivity, power factor and figure of merit ZT are investigated through the BoltzTraP code. Our study reveals that Ga1-xInxP has a maximum value of ZT=0.79 at x=1, provide an opportunity for developing good thermoelectric devices.

scholarly journals Systematic shell-model study on spectroscopic properties from light to heavy nuclei

2018 ◽  
Vol 178 ◽  
pp. 02016
Author(s):  
Cenxi Yuan
Keyword(s):  
Shell Model ◽  
Energy Levels ◽  
Spectroscopic Properties ◽  
Energy Difference ◽  
Binding Energies ◽  
Electromagnetic Properties ◽  
Heavy Nuclei ◽  
Weakly Bound ◽  
Model Study ◽  
Special Case

A systematic shell-model study is performed to study the spectroscopic properties from light to heavy nuclei, such as binding energies, energy levels, electromagnetic properties, and β decays. The importance of cross-shell excitation is shown in the spectroscopic properties of neutron-rich boron, carbon, nitrogen, and oxygen isotopes. A special case is presented for low-lying structure of 14C. The weakly bound effect of proton 1s1/2 orbit is necessary for the description of the mirror energy difference in the nuclei around A=20. Some possible isomers are predicted in the nuclei in the southeast region of 132Sn based on a newly suggested Hamiltonian. A preliminary study on the nuclei around 208Pb are given to show the ability of the shell model in the heavy nuclei.

scholarly journals Study of the Nuclear Structure of some Neutron Rich Si Isotopes Using Shell Model with Skyrme Interaction

2021 ◽  
Vol 19 (48) ◽  
pp. 89-106
Author(s):  
Luma Jamal Abbas ◽  
Ali A. Alzubadi
Keyword(s):  
Experimental Data ◽  
Shell Model ◽  
Nuclear Structure ◽  
Dynamic Properties ◽  
Transition Probability ◽  
Effective Interaction ◽  
Binding Energies ◽  
Neutron Skin ◽  
Static Properties ◽  
Si Isotopes

  Abstract       The nuclear structure of 28-40Si isotopes toward neutron dripline has been investigated in framework of shell model with Skyrme-Hrtree-Fock method using certain Skyrme parameterizations. Moreover, investigations of static properties such as nuclear densities for proton, neutron, mass, and, charge densities with their corresponding rms radii, neutron skin thicknesses, binding energies, separation energies, shell gap, and pairing gap have been performed using the most recent Skyrme parameterization. The calculated results have been compared with available experimental data to identify which of these parameterizations introduced equivalent results with the experimental data. For all dynamic properties, sdpf shell model space has been used to generate one body transition density matrix element with SDPFK two body effective interaction. The calculations also reproduced the low and higher-laying 2+ energy level scheme, and reduced transition probability B(E2) for even Si-isotopes.

First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic InNxP1–x Ternary Alloys under Hydrostatic Pressure

2016 ◽  
Vol 71 (9) ◽  
pp. 783-796 ◽  
Author(s):  
I. Hattabi ◽  
A. Abdiche ◽  
R. Moussa ◽  
R. Riane ◽  
K. Hadji ◽  
...  
Keyword(s):  
Experimental Data ◽  
Optical Properties ◽  
Hydrostatic Pressure ◽  
Bulk Modulus ◽  
Band Gap ◽  
Lattice Constant ◽  
First Principle ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Good Agreement

AbstractIn this article, we present results of the first-principle study of the structural, electronic, and optical properties of the InN, InP binary compounds and their related ternary alloy InNxP1–x in the zinc-blend (ZB) phase within a nonrelativistic full potential linearised augmented plan wave (FP-LAPW) method using Wien2k code based on the density functional theory (DFT). Different approximations of exchange–correlation energy were used for the calculation of the lattice constant, bulk modulus, and first-order pressure derivative of the bulk modulus. Whereas the lattice constant decreases with increasing nitride composition x. Our results present a good agreement with theoretical and experimental data. The electronic band structures calculated using Tran-Blaha-modified Becke–Johnson (TB-mBJ) approach present a direct band gap semiconductor character for InNxP1–x compounds at different x values. The electronic properties were also calculated under hydrostatic pressure for (P=0.00, 5.00, 10.0, 15.0, 20.0, 25.0 GPa) where it is found that the InP compound change from direct to indirect band gap at the pressure P≥7.80 GPa. Furthermore, the pressure effect on the dielectric function and the refractive index was carried out. Results obtained in our calculations present a good agreement with available theoretical reports and experimental data.

Shell-model study ofS39(β−)39Cl and the energy levels ofCl39

1989 ◽  
Vol 40 (6) ◽  
pp. 2823-2833 ◽  
Author(s):  
E. K. Warburton ◽  
J. A. Becker
Keyword(s):  
Shell Model ◽  
Energy Levels ◽  
Model Study

scholarly journals Properties of Novel Non-Silicon Materials for Photovoltaic Applications: A First-Principle Insight

Materials ◽  
2018 ◽  
Vol 11 (10) ◽  
pp. 2006 ◽  
Author(s):  
Murugesan Rasukkannu ◽  
Dhayalan Velauthapillai ◽  
Federico Bianchini ◽  
Ponniah Vajeeston
Keyword(s):  
Band Gap ◽  
Density Functional ◽  
Crystalline Silicon ◽  
Visible Region ◽  
Initial Population ◽  
First Principle ◽  
Direct Band Gap ◽  
Depth Analysis ◽  
Photovoltaic Applications ◽  
Direct Band

Due to the low absorption coefficients of crystalline silicon-based solar cells, researchers have focused on non-silicon semiconductors with direct band gaps for the development of novel photovoltaic devices. In this study, we use density functional theory to model the electronic structure of a large database of candidates to identify materials with ideal properties for photovoltaic applications. The first screening is operated at the GGA level to select only materials with a sufficiently small direct band gap. We extracted twenty-seven candidates from an initial population of thousands, exhibiting GGA band gap in the range 0.5–1 eV. More accurate calculations using a hybrid functional were performed on this subset. Based on this, we present a detailed first-principle investigation of the four optimal compounds, namely, TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO. The direct band gap of these materials is between 1.1 and 2.26 eV. In the visible region, the absorption peaks that appear in the optical spectra for these compounds indicate high absorption intensity. Furthermore, we have investigated the structural and mechanical stability of these compounds and calculated electron effective masses. Based on in-depth analysis, we have identified TlBiS2, Ba3BiN, Ag2BaS2, and ZrSO as very promising candidates for photovoltaic applications.

A POSSIBLE FIRST PRINCIPLE ARGUMENTS ON THE SYMMETRY OF SUPERCONDUTING GAP PARAMETER

1999 ◽  
Vol 13 (29n31) ◽  
pp. 3440-3442 ◽  
Author(s):  
CHANGDE GONG
Keyword(s):  
Experimental Data ◽  
Theoretical Prediction ◽  
Cuprate Superconductors ◽  
Superconducting Gap ◽  
First Principle ◽  
General Physical ◽  
Gap Parameter

The symmetry of superconducting gap parameter in high-Tc cuprate superconductors has been studied based on general physical considerations. The disagreement between theoretical prediction and experimental data is discussed.

scholarly journals Температурная зависимость ширины запрещенной зоны монокристаллов MnAgIn-=SUB=-7-=/SUB=-S-=SUB=-12-=/SUB=-

2019 ◽  
Vol 53 (12) ◽  
pp. 1621
Author(s):  
И.В. Боднарь ◽  
Б.Т. Чан ◽  
В.Н. Павловский ◽  
И.Е. Свитенков ◽  
Г.П. Яблонский
Keyword(s):  
Experimental Data ◽  
Temperature Dependence ◽  
Band Gap ◽  
Single Crystals ◽  
Spinel Structure ◽  
Semiconductor Materials ◽  
Transmittance Spectra ◽  
Temperature Range

AbstractMnAgIn_7S_12 single crystals 16 mm in diameter and ~40 mm in length are grown by planar crystallization of the melt. It is shown that the material grown crystallizes with the formation of the cubic spinel structure. From the transmittance spectra recorded in the region of fundamental absorption in the temperature range 10–320 K, the band gap E _ g of the single crystals and its temperature dependence are determined. The dependence has a shape typical of most semiconductor materials: as the temperature is lowered, the band gap E _ g increases. A calculation is carried out, and it is shown that the calculated values are in agreement with the experimental data.

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