Density functional study of carbon doping in ZnO

作者：Sakong Sung^*; Kratzer Peter

来源：Semiconductor Science and Technology, 2011, 26(1): 014038.

DOI：10.1088/0268-1242/26/1/014038

The formation energy and charge states of substitutional and interstitial C impurities and their complexes in ZnO have been studied using density functional theory calculations. While single C(Zn) defects have the highest absolute stability, interstitial C in n-type ZnO prefers to form interstitial C(2) pairs or C(Zn)-C(i) complexes, thereby lowering the defect formation energy. Moreover, those atomic C impurities that have low formation energy are found to be nonmagnetic in their stable charge states. However, both in p-type and n-type ZnO, certain charge states of C(2) complexes possessing a spin magnetic moment are identified. This might give a clue why both p-type and n-type magnetism have been reported for C-doped ZnO samples.

• 出版日期2011-1