Phosphorus Atom in Silicon: Possible Channels of Incorporation and State Identification by First-Principle Simulation

Student: Orishina Polina

Educational Programme: Physics (Master)

Final Grade: 9

Year of Graduation: 2020

This paper presents a density functional theory study for possible channels of single phosphorus atom incorporation into silicon and its state identification. Activation barriers were found for phosphine and phosphorus trichloride adsorption on hydrogenated/chlorinated silicon surface. It was established that chlorine monolayer on silicon surface is resistant to PH3 and PCl3 adsorption and can be used as a resist for STM-litography. Calculations confirmed that hydrogenated silicon surface is resistant to PH3 adsorption. STM images of single phosphorus atom below hydrogenated/chlorinated silicon surface were computed. The location of single P dopant below the surface was identified with atomic precision. This research can serve as a basis for future studies into improvement of phosphorus incorporation into silicon and its location identification precision.

Full text (added June 10, 2020)

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