Selective growth of II-VI materials on Si(211): First-principle calculations

Using the First-principle calculation software, the adsorptions of CdTe layers and ZnTe layers on the clean and As-passivated Si(211) substrates are simulated respectively. Based on the computational results, we theoretically interpret the important effects of the As₄ passivation during the epitaxial growth: arsenic can saturate part of the dangling bonds and weaken the surface states to make the discrepancy of the substrate surface, which induce the B-face polarity selection automatically. This conclusion can provide further explanations for the successful growth of large area high quality CdTe(211)B layers on the Si(211) surfaces.