Regensburg 2004 – scientific programme

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HL: Halbleiterphysik

HL 17: II-VI Halbleiter I

HL 17.7: Talk

Tuesday, March 9, 2004, 11:45–12:00, H14

Atomistic Simulations of Static and Dynamic Defect Properties of Zinc Oxide — •Paul Erhart und Karsten Albe — Institut für Materialwissenschaft, Technische Universität Darmstadt, Petersenstr. 23, 64287 Darmstadt

Zinc oxide is a wide band-gap semiconductor material which has wide spread applications in electronic devices. It has been found to be very difficult to synthesize p-type conducting material. While it is commonly assumed that point defects are the origin of this behavior, the precise nature of these defects is still a matter of debate. We present an interatomic potential for the Zn-O system based on the bond-order concept as introduced by Tersoff and Brenner but extended to include Coulombic (monopole) interactions. Thereby, it is possible to account for the mixed covalent-ionic bonding character of zinc oxide. The reactive potential enables simulations of the dynamic behavior taken into account the effects of temperature and pressure in computationally efficient calculations. Using the new potential in conjunction with classical molecular dynamics simulations we have studied the thermodynamic properties of point defects. Particular attention has been paid to the behavior of the oxygen interstitial configuration.