A Model for Estimating Chemical Potentials in Ternary Semiconductor Compounds: the Case of InGaAs

MRS Advances ◽  
2017 ◽  
Vol 2 (51) ◽  
pp. 2909-2914 ◽  
Author(s):  
Vadym Kulish ◽  
Wenyan Liu ◽  
Sergei Manzhos
Keyword(s):  
Defect Formation ◽  
Chemical Potential ◽  
Doped Semiconductors ◽  
Ternary Compounds ◽  
Chemical Potentials ◽  
Semiconductor Compounds ◽  
Ternary Semiconductor ◽  
Ternary Semiconductor Compounds ◽  
Approximate Treatment ◽  
Formation Energies

ABSTRACTIn ab initio modeling of doped semiconductors, estimation of defect formation energies involving substitutional sites of ternary compounds is ambiguous due to an approximate treatment of chemical potential of the substituted atoms. We propose a model of assigning fractions of the formation energy to individual atoms of a ternary semiconductor and test it on InGaAs. The accuracy of this approximation is on the order of 0.1 eV/atom and is expected to be sufficient for many practical purposes.

Ordering in Compound Semiconductors: The Role of Transmission Electron Microscopy

1998 ◽  
Vol 523 ◽  
Author(s):  
D. S. Su ◽  
A. T. Tham ◽  
P. Schubert-Bischoff ◽  
I. Hähnert ◽  
W. Neumann ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Transmission Electron Microscopy ◽  
Structure Model ◽  
Zinc Blende ◽  
Transmission Electron ◽  
Semiconductor Compounds ◽  
Ternary Semiconductor ◽  
Ternary Semiconductor Compounds ◽  
Long Range Ordering

AbstractIn this paper, the ordering of ternary semiconductor compounds is briefly reviewed by means of a coordination polyhedron model. Long-range ordering of chalcopyrite and CuAu-type structures can be represented as an array of repeating A2B2 tetrahedra. A CuAu-type ordered phase in a chalcopyrite AIBIIICVI2 compound is surrounded by an A3B+ AB3 boundary, whereas a CuPt-type ordered phase in a zinc-blende (A, B)IIICV compound is surrounded mainly by A2B2 type tetrahedra and thus restricted in size. Following the description of the ordered structure model, the detection of the asymmetry in ordering directions in (A, B)IIICV compounds is discussed. Some examples that employ transmission electron microscopy are presented.

scholarly journals XXIV Международный симпозиум Нанофизика и наноэлектроника", Нижний Новгород, 10-13 марта 2020 г. Анализ фононных мод и электрон-фононного взаимодействия в квантово-каскадных лазерных гетероструктурах

2020 ◽  
Vol 54 (8) ◽  
pp. 780
Author(s):  
Ан.А. Афоненко ◽  
А.А. Афоненко ◽  
Д.В. Ушаков ◽  
А.А. Дубинов
Keyword(s):  
Phase Shift ◽  
Phonon Modes ◽  
Quantum Energy ◽  
Quantum Cascade ◽  
Scattering Rate ◽  
Interband Scattering ◽  
Semiconductor Compounds ◽  
Ternary Semiconductor ◽  
Ternary Semiconductor Compounds ◽  
Range Of Variation

The phonon modes of quantum cascade heterostructures based on binary and ternary semiconductor compounds are modeled. The dependences of the frequencies of the interface phonon modes of the structure on the wave vector in the plane of the layers and on the phase shift in the period of the superlattice are calculated. It was found that the range of variation of the quantum energy of the phonon modes of the GaAs/Al0.25Ga0.75As structure does not exceed 2 meV. The calculated resulting interband scattering rate in the structure, taking into account the interface and confined modes, practically does not differ from the calculations in the approximation of bulk phonons of the structure.

Characterization of thallium-based ternary semiconductor compounds for radiation detection

2012 ◽  
Author(s):  
Zhifu Liu ◽  
John A. Peters ◽  
Sandy Nguyen ◽  
Maria Sebastian ◽  
Bruce W. Wessels ◽  
...  
Keyword(s):  
Radiation Detection ◽  
Semiconductor Compounds ◽  
Ternary Semiconductor ◽  
Ternary Semiconductor Compounds

scholarly journals Calculation of Hole Concentrations in Zn Doped GaAs Nanowires

Nanomaterials ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 2524
Author(s):  
Jonas Johansson ◽  
Masoomeh Ghasemi ◽  
Sudhakar Sivakumar ◽  
Kilian Mergenthaler ◽  
Axel Persson ◽  
...  
Keyword(s):  
Density Functional ◽  
Defect Formation ◽  
Chemical Potential ◽  
Hole Concentration ◽  
Catalyst Particle ◽  
Functional Theory ◽  
Zn Doping ◽  
Chemical Potentials ◽  
Gaas Nanowires ◽  
P Type

We have previously demonstrated that we can grow p-type GaAs nanowires using Zn doping during gold catalyzed growth with aerotaxy. In this investigation, we show how to calculate the hole concentrations in such nanowires. We base the calculations on the Zhang–Northrup defect formation energy. Using density functional theory, we calculate the energy of the defect, a Zn atom on a Ga site, using a supercell approach. The chemical potentials of Zn and Ga in the liquid catalyst particle are calculated from a thermodynamically assessed database including Au, Zn, Ga, and As. These quantities together with the chemical potential of the carriers enable us to calculate the hole concentration in the nanowires self-consistently. We validate our theoretical results against aerotaxy grown GaAs nanowires where we have varied the hole concentration by varying the Zn/Ga ratio in the aerotaxy growth.

Calculation of defect formation energies in UO2

2014 ◽  
Vol 1645 ◽  
Author(s):  
Julia Wiktor ◽  
Emerson Vathonne ◽  
Michel Freyss ◽  
Gérald Jomard ◽  
Marjorie Bertolus
Keyword(s):  
Phase Diagram ◽  
Defect Formation ◽  
Experimental Phase ◽  
Experimental Phase Diagram ◽  
Ionic System ◽  
Chemical Potentials ◽  
Charge States ◽  
Image Position ◽  
Formation Energies

ABSTRACTWe present a physically justified formalism for the calculation of defect formation energies in UO2. The accessible ranges of chemical potentials of the two components U and O are calculated using the U-O experimental phase diagram and a constraint on the formation energies of vacancies. We then apply this formalism to the DFT+U investigation of the monovacancies and monointerstitials in UO2.The results of the most stable charge states of these defects are consistent with a strongly ionic system. Calculations predict similarly low formation energies for $V_U^{4 - }$ and $I_O^{2 - }$ in hyperstoichiometric UO2.

ENERGETICS OF VHg-RELATED DEFECTS IN As-DOPED HgCdTe

2013 ◽  
Vol 27 (30) ◽  
pp. 1350178
Author(s):  
H. DUAN ◽  
Y. Z. DONG ◽  
Z. P. LIN ◽  
X. ZHANG ◽  
Y. HUANG ◽  
...  
Keyword(s):  
Defect Formation ◽  
Annealing Treatment ◽  
Binding Energies ◽  
First Principles Calculations ◽  
Activation Model ◽  
Chemical Potentials ◽  
Postgrowth Annealing ◽  
Shallow Acceptors ◽  
Formation Energies ◽  
Arsenic Vacancy

Arsenic-doped HgCdTe usually exhibits compensated n-type conductivity, which is ambiguously attributed to isolated vacancies (V Hg ) or arsenic-vacancy complexes ( As Hg – V Hg and As Hg –2V Hg ). Our first-principles calculations clarified the correlation of these V Hg -related defects with the carrier compensation in As -doped HgCdTe by calculating the defect formation energies, as a function of atomic/electron chemical potentials. Under n-type condition, the lowest formation energy defect is found to be the As Hg donor followed by the V Hg acceptor, leading to a compensated n-type material. The arsenic-vacancy complexes are shallow acceptors but their high formation energies render them unlikely to be the compensating candidates. Their large binding energies, however, allow us to predict that the formation of the As Hg –2V Hg complex defect will be enhanced under postgrowth annealing treatment, in agreement with the arsenic activation model by Berding et al. [J. Electron. Mater.27, 605 (1998)].

scholarly journals Chemical instability leads to unusual chemical-potential-independent defect formation and diffusion in perovskite solar cell material CH3NH3PbI3

2016 ◽  
Vol 4 (43) ◽  
pp. 16975-16981 ◽  
Author(s):  
Wenmei Ming ◽  
Shiyou Chen ◽  
Mao-Hua Du
Keyword(s):  
Solar Cell ◽  
Enthalpy Of Formation ◽  
Defect Formation ◽  
Chemical Potential ◽  
Perovskite Solar Cell ◽  
Potential Dependence ◽  
Chemical Instability ◽  
And Diffusion ◽  
Formation Energies ◽  
Solar Cell Material

The near-zero enthalpy of formation of MAPbI3 leads to unusual defect formation energies that are free from elemental chemical potential dependence.

Novel photocatalytic water splitting solar-to-hydrogen energy conversion: CdLa2S4 and CdLa2Se4 ternary semiconductor compounds

2018 ◽  
Vol 20 (13) ◽  
pp. 8848-8858 ◽  
Author(s):  
A. H. Reshak
Keyword(s):  
Visible Light ◽  
Energy Conversion ◽  
Ab Initio ◽  
Water Splitting ◽  
Light Illumination ◽  
Hydrogen Energy ◽  
Visible Light Illumination ◽  
Semiconductor Compounds ◽  
Ternary Semiconductor ◽  
Ternary Semiconductor Compounds

Comprehensive ab initio calculations from first- to second-principles methods are performed to investigate the suitability of non-centro-symmetric CdLa2S4 and CdLa2Se4 to be used as active photocatalysts under visible light illumination.

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