Recent Progress in Computational Materials Science for Semiconductor Epitaxial Growth

Abstract

Recent progress in computational materials science in the area of semiconductor epitaxial growth is reviewed. Reliable prediction can now be made for a wide range of problems, such as surface reconstructions, adsorption-desorption behavior, and growth processes at realistic growth conditions, using our ab initio-based chemical potential approach incorporating temperature and beam equivalent pressure. Applications are examined by investigating the novel behavior during the hetero-epitaxial growth of InAs on GaAs including strain relaxation and resultant growth mode depending growth orientations such as (111)A and (001). Moreover, nanowire formation is also exemplified for adsorption-desorption behaviors of InP nanowire facets during selective-area growth. An overview of these issues is provided and the latest achievement are presented to illustrate the capability of the theoretical-computational approach by comparing experimental results. These successful applications lead to future prospects for the computational materials design in the fabrication of epitaxially grown semiconductor materials.

Keywords

• computer simulation
• semiconductor epitaxial growth
• strain relaxation
• growth mode
• InAs/GaAs
• nanowire formation
• polytypes
• InP nanowires
• selective-area growth