Insights into the adsorption and dissociation mechanisms of PH₃ and PCl₃ on Si(100)-2 × 1: a density functional theory investigation.

Authors

Yanan Guo, Xianhao Long, Hongxing He, Yi Zhang, Enrui Dai, Zhifeng Nie

Published in

Physical chemistry chemical physics : PCCP. Oct 06, 2026. Epub Oct 06, 2026.

Abstract

The surface deposition of phosphorus as an electrically active impurity alters the electronic properties of silicon. In this work, we used density functional theory (DFT) to investigate the adsorption, dissociation, and subsequent diffusion of phosphine (PH₃) and phosphorus trichloride (PCl₃) on pristine Si(100)-2 × 1. By examining adsorption configurations, potential-energy profiles, and energy barriers, we reveal how chlorine atoms profoundly affect the kinetics of precursor dissociation. Our results show that PH₃ exhibits high adsorption energy on Si(100)-2 × 1 and dissociates via sequential dehydrogenation. In contrast, PCl₃ demonstrates lower adsorption energy and distinctly different delocalized dissociation pathways due to the chlorine atoms. Moreover, the energy barriers for different diffusion pathways indicate that phosphorus atoms diffuse within the same dimer on Si(100)-2 × 1. The microscopic interaction mechanisms of PH₃ and PCl₃ with Si(100)-2 × 1 underscore the necessity of removing phosphorus atoms from the silicon surface. Overall, our findings reveal the complete and sequential reaction pathways of PH₃ and PCl₃ on Si(100)-2 × 1, spanning from adsorption and dissociation to subsequent phosphorus atom diffusion, thereby offering practical guidance for the effective removal of P atoms from silicon surfaces.

PMID:
42834756
Bibliographic data and abstract were imported from PubMed on 06 Oct 2026.

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