Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via R. Cozzi 53, 20125 Milano, Italy.
J Chem Phys. 2011 Apr 14;134(14):144506. doi: 10.1063/1.3575198.
Transition metal doping of ZnO is considered as a promising way to obtain a diluted magnetic semiconducting oxide. In this work we investigate copper doping of ZnO by means of density functional theory, using a hybrid exchange-correlation functional and a periodic approach with localized atomic basis functions. Isolated copper species, such as copper substitutional to zinc, Cu(s), and Cu interstitial, Cu(i), are analyzed in terms of transition energy levels and hyperfine coupling constants with reference to available spectroscopic data. We also examine the potential magnetic interaction between copper species, their interaction with oxygen vacancies, and the possibility of copper clustering. The relative stability of the various copper impurities considered in this study is finally compared on the basis of their formation energy at different oxygen chemical potentials and Fermi level values.
过渡金属掺杂 ZnO 被认为是获得稀磁半导体氧化物的一种很有前途的方法。在这项工作中，我们使用杂化交换关联泛函和基于局域原子基函数的周期性方法，通过密度泛函理论研究了 ZnO 中的铜掺杂。根据现有的光谱数据，我们分析了孤立的铜物种，如锌取代的铜、Cu(s)和 Cu 间隙、Cu(i)，以及它们的跃迁能级和超精细耦合常数。我们还研究了铜物种之间的潜在磁相互作用、它们与氧空位的相互作用以及铜聚集体的可能性。最后，根据不同氧化学势和费米能级值下的形成能，比较了本研究中考虑的各种铜杂质的相对稳定性。
