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The structure of thin terminated Bi(1 1 1) films of approximately 1 nmthickness is investigated from first principles. Our density functional theorycalculations show that covalent bonds to the surface can change the orientationof the films completely. For thicker films, the effect is limited to thesurface only. Based on these observations, we further present a simple modelstructure for the native oxide and chemically similar oxides, which form aprotective capping layer, leaving the orientation of the films unchanged. Theadvantages of this energetically favorable layered termination are discussed inthe context of the films' technological exploitation in nanoelectronic devices.

Structural modification of thin Bi(1 1 1) films by passivation and native oxide model