Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B - Archive ouverte HAL Access content directly
Journal Articles Physical Review Letters Year : 2011

Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B

Laurent Chaput
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Cédric Tournier-Colletta
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Luis Alfonso Cardenas Arellano
Antonio Tejeda
Bertrand Kierren
Daniel Malterre
Yannick Fagot-Revurat
Patrick Le Fèvre
François Bertran
Amina Taleb-Ibrahimi

Abstract

Ab initio density-functional theory calculations, photoemission spectroscopy (PES), scanning tunneling microscopy, and spectroscopy (STM, STS) have been used to solve the 2√3×2√3R30 surface reconstruction observed previously by LEED on 0.5 ML K/Si:B. A large K-induced vertical lattice relaxation occurring only for 3/4 of Si adatoms is shown to quantitatively explain both the chemical shift of 1.14 eV and the ratio 1/3 measured on the two distinct B 1s core levels. A gap is observed between valence and conduction surface bands by ARPES and STS which is shown to have mainly a Si-B character. Finally, the calculated STM images agree with our experimental results. This work solves the controversy about the origin of the insulating ground state of alkali-metal/Si(111):B semiconducting interfaces which were believed previously to be related to many-body effects.
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hal-04223038 , version 1 (05-10-2023)

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Laurent Chaput, Cédric Tournier-Colletta, Luis Alfonso Cardenas Arellano, Antonio Tejeda, Bertrand Kierren, et al.. Giant Alkali-Metal-Induced Lattice Relaxation as the Driving Force of the Insulating Phase of Alkali-Metal/Si(111):B. Physical Review Letters, 2011, 107 (18), pp.187603. ⟨10.1103/PhysRevLett.107.187603⟩. ⟨hal-04223038⟩
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