Theoretical predictions of unstable two-phase regions in wurtzite group-III-nitride-based ternary and quaternary material systems using modified valence force field model

Abstract

Group-III (B, Al, Ga, and In)-nitride quaternary alloys and group-III (Al, Ga, and In)-nitride-based mixed anion (As, P, and Sb) quaternary alloys are useful for blue and green light emitting devices and high-temperature, high-power, and high-frequency electronic devices. It is known that these alloys are very difficult to grow in certain compositional regions. The thermodynamical stability of these alloys is studied with respect to an unstable two-phase region in the phase field. The unstable two-phase region is predicted based on a strictly regular solution model. The interaction parameter used in our model is obtained analytically using the valence force field (VFF) model modified for wurtzite structures. The calculated interaction parameters, which are required to predict the unstable two-phase region, agree well with experimental results for related alloy systems. The modified VFF model can also be used to predict the microscopic crystal structure, such as first neighbor anion–cation bond lengths. In order to verify our calculations, we compare the calculated and experimental results for the first neighbor anion–cation bond lengths in the InGaN system. The calculated results agree well with the experimental results. From our calculation results, the unstable two-phase regions for four A1−x−yBxCyD type group-III-nitride quaternary alloys and nine A1−xBxC1−yDy type group-III-nitride mixed anion quaternary alloys are calculated. The predicted unstable two-phase regions agree well with experimentally observed regions of phase separation in ternary alloys, which suggests our model calculations can provide useful guidance in ternary and quaternary systems where there is no experimental data.

Ab initio studies of indium separated phases in AlGaInN quaternary alloys

“…Although progress has been achieved in the experimental study of the nitride quaternaries, very few reports on theoretical investigations of their physical properties are found in the literature. So far, for these alloys only phase diagrams have been calculated by adopting the simplified regular solid solution model [3].…”

The addition of Sb as a surfactant to GaN growth by metal organic vapor phase epitaxy

“…The low incorporation rate agrees with the known low solid solubility of Sb in a GaN solid. 15 The Sb addition affected the surface morphology of the GaN epilayers. The typical surface feature size increased with Sb addition, as determined from the AFM micrographs shown in Fig.…”

Molecular simulation study of the structural properties in InxGa1−xAs alloys: Comparison between Valence Force Field and Tersoff potential models

“…The parameters, a and b, in the VFF model are not fitted parameters but are determined from experiments [7,24]. The parameters have been presumed to be independent of temperature, and this assumption has been found to be unacceptable while predicting structural properties using this model.…”

“…The parameters [6,7] used in this study are given in Table 1. Table 1 Parameters for the Valence Force Field model (Refs.…”

“…Takayama et al [6,7] have since refined the molecular model and have determined the miscibility characteristics and microstructure of other ternary and quaternary compound semiconductor alloys using the energy minimization approach of Ho and Stringfellow [3,4]. Adhikari and Kofke [8,9] used the molecular simulation approach to predict the miscibility diagram and local composition using the Valence Force Field (VFF) model for the InGaN, InAlN, GaAlN and InGaAlN alloys.…”