A single crystal diffuse scattering study of structural relaxations arising from dopants in the semiconductor Cd0.9Zn0.1Te.

We have measured diffuse scattering in a single crystal of Cd_0.9Zn_0.1Te using a state-of-the-art laboratory diffractometer. A large-box atomistic simulation of a model crystal is used in conjunction with Monte Carlo modeling and the Kirkwood potential. A combination of structural relaxation in the presence of the dopant and thermal motion results in good qualitative agreement between the computed diffraction patterns of the model crystal and the measured x-ray patterns. This is shown to be rather distinct from the diffuse scattering arising from purely structural relaxations or thermal motion only. The atoms are shown to displace predominantly in ⟨1,1,1⟩ and ⟨1,0,0⟩ type directions. Our approach to Monte Carlo modeling can easily be extended to more complex defect structures to incorporate, e.g., chemical ordering on the Cd/Zn sublattice, more than one species of dopant or vacancies. [ABSTRACT FROM AUTHOR]