A new empirical interatomic potential for compound semiconductors and its application to thermodynamic stabilities

Author

Kangawa, Yoshihiro ; Ito, Tomonori

Author_Institution

Comput. Center, Gakushuin Univ., Tokyo, Japan

fYear

2000

fDate

2000

Firstpage

173

Lastpage

178

Abstract

We proposed a new empirical interatomic potential for compound semiconductors applicable to estimation of subtle energy difference. The potential was devised to incorporate the interactions between atoms beyond 3rd neighbors by considering electrostatic contributions. The versatility of the potential was confirmed by the calculation of relative stabilities between wurtzite and zinc blende structures. Using the new potential, we also worked out the excess energies for In_xGa_1-xN/GaN and In_xGa_1-xN/InN in order to investigate thermodynamic stabilities. We found that the excess energy maximum drastically shifted toward x~0.80 for InGaN/GaN and x~0.10 for InGaN/InN due to the lattice constraint from the bottom layer in contrast with x~0.50 for bulk

Keywords

III-V semiconductors; binding energy; gallium compounds; indium compounds; potential energy functions; semiconductor heterojunctions; semiconductor materials; semiconductor thin films; thermodynamic properties; wide band gap semiconductors; GaN; In_xGa_1-xN/GaN; In_xGa_1-xN/InN; InGaN; InN; compound semiconductors; electrostatic contributions; empirical interatomic potential; excess energies; lattice constraint; thermodynamic stabilities; wurtzite structure; zinc blende structure; Application software; Bonding; Electrostatics; Gallium nitride; Microstructure; Physics; Power engineering and energy; Thermal stability; Thermodynamics; Zinc;

fLanguage

English

Publisher

ieee

Conference_Titel

Compound Semiconductors, 2000 IEEE International Symposium on

Conference_Location

Monterey, CA

Print_ISBN

0-7803-6258-6

Type

conf

DOI

10.1109/ISCS.2000.947149

Filename

947149