Reactivity of the Si(100)-2 × 1-Cl surface with respect to PH₃, PCl₃, and BCl₃: comparison with PH₃ on Si(100)-2 × 1-H

Despite the interest in a chlorine monolayer on Si(100) as an alternative to hydrogen resist for atomic-precision doping, little is known about its interaction with dopant-containing molecules. We used density functional theory evaluate whether suitable PH3, PCl3, and BCl3 calculated reaction pathways adsorption bare Cl-terminated Si(100)-2 × 1 surface, well PH3 H-terminated 1, which widely current technologies atomically precise doping of phosphorus. It was found that 1-Cl surface has higher reactivity toward phosphine than 1-H, and, therefore, unpatterned areas are less protected from undesirable incorporation fragments. On contrary, resistance against chlorine-containing molecules turned out be very high. Several factors influencing discussed. The results reveal phosphorus boron trichlorides well-suited patterned Cl-resist by donors acceptors, respectively.