Based on pseudopotential method and density functional theory, we have investigated the stability, atomic geometry, and detailed electronic structures for Bi adsorbates on the InAs(111)-(2 Â 2) surface with three different sites: (i) T 4 (Bi trimer centered on T 4 site), (ii) H 3 (Bi trimer centered on H 3 site), and (iii) T 4 -H 3 (which is formed by trimers with opposite orientations: one centered on a T 4 site and the other on a H 3 ). Our total energy calculations suggest that adsorption on the T 4 -H 3 site is the energetically most stable structure among the proposed structures. The electronic band structure calculations reveal the existence of an accumulation layer between InAs(111) surface and Bi adatoms for T 4 -H 3 . Charge density difference results indicate significant amount of the charge accumulation on the Bi/InAs interface. V C 2014 AIP Publishing LLC. [http://dx.