Intrinsic deep hole trap levels in Cu2O with self-consistent repulsive Coulomb energy
Intrinsic deep hole trap levels in Cu2O with self-consistent repulsive Coulomb energy
复制标题
具有自洽排斥库仑能的 Cu2O 中本征深孔陷阱能级
DOI：
10.1016/j.ssc.2016.01.008
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发表时间：
2016-03-01
影响因子：
2.1
通讯作者：
Huang, Bolong
中科院分区：
文献类型：
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作者：
Huang, Bolong
DFT+U方法在满填充壳层金属氧化物上的较大误差是由于阳离子局域d轨道和阴离子p轨道的自能残留造成的。自洽地找到U参数以实现解析自能抵消。基于自能误差最小化，显示了基于 Cu2O 松弛晶格的改进能带结构。实验报告的本征 p 型陷阱能级是由 Cu2O 中的 Cu 空位和 O 间隙缺陷共同贡献的。后一种缺陷具有最低的形成能，但贡献深空穴陷阱能级，而Cu空位具有较高的能量成本，但充当浅受体。两者都呈现单粒子能级分布在价带边缘附近，与缺陷跃迁能级的趋势一致。通过这种计算方法，我们还阐明了强 p-d 轨道耦合的纠缠，以解开完全填充壳层的筛选库仑势。 (C) 2016 Elsevier Ltd. 保留所有权利。
The large error of the DFT+U method on full-filled shell metal oxides is due to the residue of self-energy from the localized d orbitals of cations and p orbitals of the anions. U parameters are selfconsistently found to achieve the analytical self-energy cancellation. The improved band structures based on relaxed lattices of Cu2O are shown based on minimization of self-energy error. The experimentally reported intrinsic p-type trap levels are contributed by both Cu-vacancy and the O-interstitial defects in Cu2O. The latter defect has the lowest formation energy but contributes a deep hole trap level while the Cuvacancy has higher energy cost but acting as a shallow acceptor. Both present single-particle levels spread over nearby the valence band edge, consistent to the trend of defects transition levels. By this calculation approach, we also elucidated the entanglement of strong p-d orbital coupling to unravel the screened Coulomb potential of fully filled shells. (C) 2016 Elsevier Ltd. All rights reserved.