Small hole polaron in CdTe: Cd-vacancy revisited.

The characteristics of electronic states of Cd-vacancies in CdTe, an important semiconductor for various technological applications, are under debate both from theoretical and experimental points of view. Experimentally, the Cd-vacancy in its negative charge state is found to have C3v symmetry and a (-1/-2) transition level at 0.4 eV. Our first principles density functional calculations with hybrid functionals confirm for the first time these experimental findings. Additionally, we find that the C3v symmetry and the position of the (-1/-2) transition level are caused by the formation of a hole polaron localised at an anionic site around the vacancy.

Tailoring of defect levels by deformations: Te-antisite in CdTe.

The properties of the Te-antisite defect in the neutral state in CdTe were examined using ab initio calculations. The influence of three types of deformations (1D, 2D and 3D) on the defect energy levels and formation energies was investigated. It was found that the 2D deformation is the most effective for pushing the defect levels towards the band edges and opening up the bandgap of the semiconductor, and hence may improve the performance of CdTe as a detector material. We studied the defect levels and their occupancies including Jahn-Teller distortions. The Jahn-Teller distorted configuration places the 2A1(a) defect level closer to the valence band and this defect level position coincides with the 'unknown deep donor' measured in some experiments. Partial densities of states and band structures have been analysed to understand the arrangement of the defect bonds.

Increasing the equilibrium solubility of dopants in semiconductor multilayers and alloys.

We have theoretically studied the possibility to control the equilibrium solubility of dopants in semiconductor alloys, by strategic tuning of the alloy concentration. From the modeled cases of C(0) in Si(x)Ge(1-x), Zn(-) and Cd(-) in Ga(x)In(1-x)P it is seen that under certain conditions the dopant solubility can be orders of magnitude higher in an alloy or multilayer than in either of the elements of the alloy. This is found to be due to the solubility's strong dependence on the lattice constant for size mismatched dopants. The equilibrium doping concentration in alloys or multilayers could therefore be increased significantly. More specifically, Zn- in a Ga(x)In(1-x)P multilayer is found to have a maximum solubility for x = 0.9, which is 5 orders of magnitude larger than that of pure InP.

Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces.

First-principles phase diagrams of bismuth-stabilized GaAs- and InP(100) surfaces demonstrate for the first time the presence of anomalous (2x1) reconstructions, which disobey the common electron counting principle. Combining these theoretical results with our scanning-tunneling-microscopy and photoemission measurements, we identify novel (2x1) surface structures, which are composed of symmetric Bi-Bi and asymmetric mixed Bi-As and Bi-P dimers, and find that they are stabilized by stress relief and pseudogap formation.