Theoretical study of adsorption of Bi on cation-rich InAs/(0 0 1) and InP(0 0 1))- ζ (4 × 2) reconstructed surfaces

•Structural properties of Bi/InAs(001) and Bi/InP(001) surfaces were calculated.•Adsorbed energies of Bi on InAs(001) and InP(001) surfaces were calculated.•Surface phase diagram pressure-Temperature of Bi on InAs(001) and InP(001) were calculated..•The electronic properties of Bi/InAs(001) and Bi/InP(001) surfaces were calculated. In this work, we perform a theoretical study of the ζ (4 × 2) reconstructed surfaces of Bi/InAs (001) and Bi/InP (001). We have used the density-functional theory (DFT) within the local-density approximation (LDA). At first, we have calculated the adsorption energy of bismuth (Bi) on different sites of In-rich InAs/(001) and InP(001) )- ζ (4 × 2) surfaces. Next, we have calculated the pressure–temperature diagram p-T of these two surfaces. Finally, we have performed the calculation of the electronic properties for both the clean surfaces and the surfaces with adsorbed bismuth. Our result reveal that the most energetically favorable positions for bismuth adsorption are located at the top positions, forming hetero dimers with arsenic and phosphorus atoms. We have shown that the Bi atoms are adsorbed in both InAs(001) and InP(001) substrates at temperature ranging between 500 and 700k. This result seems to be in accordance with other theoretical and experimental one. For the electronic properties, we have found that the Bi/InAs (001) and Bi/InP (001) surfaces have semiconductor character with energy band gap of 0.60 eV and 0.98 eV, respectively.