Thermodynamic modeling of native point defects and dopants of GaN semiconductors

Li, Jinbo; Tedenac, Jean‐Claude

doi:10.1007/s11664-002-0151-2

Cited by 16 publications

(2 citation statements)

References 22 publications

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“…However, in reality there exists always a small range of solubility and in some cases it is important to model this, for example in compound semiconductors. [22][23][24][25][26] Defects can be vacancies, anti-site atoms, and interstitials and they can also be charged. When developing multicomponent databases the defects considered are…”

Section: Modeling Defects In Ordered Phasesmentioning

confidence: 99%

A Review of Calphad Modeling of Ordered Phases

Sundman

Chen²,

2018

J. Phase Equilib. Diffus.

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The models used in Calphad to describe long and short range ordering in multicomponent alloys have improved significantly over the last 20 years. For long range ordering the compound energy formalism has gained universal acceptance and it is now possible to calculate realistic phase diagrams including also short range ordering which means the Gibbs energy is modeled correctly. There is still a problem in separating enthalpy and entropy which makes extrapolations to low temperatures uncertain. In this paper some of the history will be reviewed together with the current status and some new ideas.

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Section: Modeling Defects In Ordered Phasesmentioning

confidence: 99%

A Review of Calphad Modeling of Ordered Phases

Sundman

Chen²,

2018

J. Phase Equilib. Diffus.

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“…Chen then used this model to successfully model the semiconductor compounds GaAs as well as CdTe [10] [32]. It has also been used for the GaN semiconductor [34] and recently for ZnO [35]. The five sublattice model for the PbX (X=S,Te) is given as: (Pb,Va,Va -2 )(X,Va,Va +2 )(Va)(Va,e -1 )(Va,h +1 ), where the first, second, third, fourth, and fifth sublattices are for the Pb, X, interstitial, electrons, and holes respectively.…”

Section: -Sublattice Modelmentioning

confidence: 99%

Thermodynamic modeling of the PbX (X=S,Te) phase diagram using a five sub-lattice and two sub-lattice model

Peters

Doak

Zhang

et al. 2017

Calphad

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Five-sublattice and two-sublattice models have been built to describe the PbX (X=S,Te) semiconductors using the CALPHAD method. The five-sublattice model has three additional sublattices to explicitly model interstitials, electrons, and holes. The experimental literature has been critically reviewed and many high temperature carrier concentration results used in previous assessments have been shown to be unreliable. First-principle calculations for the formation energies of neutral defects and their respective ionization energies have also been incorporated into the models. The models show an improvement over previous assessments of PbTe and are the first time PbS has not been treated as a stoichiometric compound in a CALPHAD assessment.

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Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

Adekoya,

Snyder

2024

Adv Funct Materials

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The non‐stoichiometry of material compounds significantly influences their functional properties. In semiconductors, point defects determine whether a material is n‐type or p‐type and the concentration of charge carriers. Even in structural alloys and ion conductors used in batteries and fuel cells, non‐stoichiometry and dilute defects play an integral role in their function. The design of metal alloys has advanced rapidly with the aid of thermodynamic modeling using calculation of phase diagrams (CALPHAD) to predict the phases produced during different processing conditions. While thermodynamic modeling has been done previously by fitting experimental data, the advent of first‐principle techniques has enabled the computational prediction of material properties. The defect energy formalism (DEF) is described for modeling charged and uncharged defects in compounds, showing that it accurately predicts non‐stoichiometry using density functional theory (DFT), without fitting experiments. The model reproduces the expected defect and free‐charge carrier concentrations using the statistical mechanics approach commonly used in most DFT defect studies. Finally, the model is used to accurately predict the single‐phase region of PbTe with no fitting to measured defect concentrations. This method can revolutionize materials development of insulators, semiconductors, and even metals by allowing rapid DFT calculations to replace laborious experiments when dilute defects are involved.

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Thermodynamic modeling of native point defects and dopants of GaN semiconductors

Cited by 16 publications

References 22 publications

A Review of Calphad Modeling of Ordered Phases

A Review of Calphad Modeling of Ordered Phases

Thermodynamic modeling of the PbX (X=S,Te) phase diagram using a five sub-lattice and two sub-lattice model

Modeling Charged Defects Using the Defect Energy Formalism With a Charge Sublattice Within a CALPHAD Framework

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