First-Principle Study of Phosphine Adsorption on Si(001)-2$\times$1-Cl
Abstract
This paper presents a DFT study for phosphine adsorption on a Si(001)-21 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl), and combined vacancies with removed silicon atoms (SiCl, SiCl). Activation barriers were found for the adsorbing PH to dissociate into PH+H and PH+H fragments; it was also established that phosphine dissociation on combined vacancies is possible at room temperature. If there is a silicon vacancy on the surface, phosphorus settles in the Si(001) lattice as PH (if the vacancy is SiCl) or as PH (if the vacancy is SiCl). This paper suggests a method to plant a separate phosphorus atom into the silicon surface layer with atomic precision, using phosphine adsorption on defects specially created on a Si(001)-21-Cl surface with an STM tip.
Cite
@article{arxiv.1901.00766,
title = {First-Principle Study of Phosphine Adsorption on Si(001)-2$\times$1-Cl},
author = {Tatiana V. Pavlova and Georgy M. Zhidomirov and Konstantin N. Eltsov},
journal= {arXiv preprint arXiv:1901.00766},
year = {2019}
}