Electronic Structure of the InP(111)A-( p 3 × p 3) Semiconductor Surface

Electronic Structure of the InP(111)A-( p 3 × p 3) Semiconductor Surface

We present a first-principles theoretical study of the relative formation energies and the electronicstates of the InP(111)A-(p3 ×p3) surface. The energetically most favorable reconstruction has aT4-site P trimer on the surface, which exhibits a metallic band character and does not obey theelectron counting rule (ECR). The stability of this structure is attributed to the balance betweenthe ECR and the minimization of local distortion in the surface region. Our results for the simulatedscanning tunneling microscopy images confirm the experimental interpretation of bright protrusionson the P trimers.

We present a first-principles theoretical study of the relative formation energies and the electronicstates of the InP(111)A-(p3 ×p3) surface. The energetically most favorable reconstruction has aT4-site P trimer on the surface, which exhibits a metallic band character and does not obey theelectron counting rule (ECR). The stability of this structure is attributed to the balance betweenthe ECR and the minimization of local distortion in the surface region. Our results for the simulatedscanning tunneling microscopy images confirm the experimental interpretation of bright protrusionson the P trimers.