Abstract: Abstract This paper presents a DFT study for phosphine adsorption on a Si(001)-2×1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl2), and combined vacancies with removed silicon atoms (SiCl, SiCl2). Activation barriers were found for the adsorbing PH3 to dissociate into PH2+H and PH+H2 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 PH2 (if the vacancy is SiCl2). 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)2×1-Cl surface with an STM tip.

Cite: Pavlova T.V. , Zhidomirov G.M. , Eltsov K.N.
First-Principle Study of Phosphine Adsorption on Si(001)-2x1-Cl
The Journal of Physical Chemistry C. 2018. V.122. N3. P.1741-1745. DOI: 10.1021/acs.jpcc.7b11519 WOS Scopus РИНЦ ANCAN OpenAlex

Files: Full text from publisher

Dates:

Submitted:	Nov 22, 2017
Accepted:	Dec 28, 2017
Published online:	Dec 28, 2017
Published print:	Jan 25, 2018

Identifiers:

Web of science:	WOS:000423652700032
Scopus:	2-s2.0-85041177826
Elibrary:	35538141
Chemical Abstracts:	2018:15694
Chemical Abstracts (print):	169:34705
OpenAlex:	W2780478410

Citing:

DB	Citing
Scopus	28
Web of science	26
OpenAlex	29

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