First-Principles Assessment of the Structure and Stability of 15 Intrinsic Point Defects in Zinc-Blende Indium Arsenide

• Published in: Crystals (Basel) Vol. 9; no. 1; p. 48
• Main Authors: Peng, Qing, Chen, Nanjun, Huang, Danhong, Heller, Eric R., Cardimona, David A., Gao, Fei
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01.01.2019
• Subjects: Accuracy; Arsenic; Boundary conditions; charged defects; Design defects; Diffusion rate; Energy; Energy of formation; Fermi level; First principles; formation energy; Free energy; Geometry; Heat of formation; indium arsenide; Indium arsenides; Intermetallic compounds; Interstitials; Point defects; Quantum dots; Semiconductors; Stability analysis; Structural stability; Switches; Theory; Vacancies; Zincblende

Point defects are inevitable, at least due to thermodynamics, and essential for engineering semiconductors. Herein, we investigate the formation and electronic structures of fifteen different kinds of intrinsic point defects of zinc blende indium arsenide (zb-InAs ) using first-principles calculatio...