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Viable approach toward efficient p-type conductivity in Al-doped anatase TiO2 via strain engineering

机译：通过应变工程实现铝掺杂锐钛矿型TiO 2 的有效p型电导率的可行方法

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Realization of efficient p-type conductivity in wide gap oxides is a challenging task partly due to the localized nature of non-bonding oxygen 2p states of which the valence band maximum consists. In this study, effects of anisotropic strain on an accepter level of Al-doped anatase TiO2 are investigated using LDA+U calculations. Strain engineering effectively increases the cation states in the valence band maximum of TiO2. It is demonstrated that a deep acceptor level induced by substitutional Al for Ti is turned into a delocalized shallow level under a tensile strain of as much as 8%. This effect is confirmed by the analysis of thermodynamic transition level which is largely shifted from 0.8 eV above to below the valence band maximum, being a shallow acceptor, as the tensile strain is increased.
机译：在宽间隙氧化物中实现有效的p型电导率是一项具有挑战性的任务，部分原因是由于价带最大的非键合氧2p状态的局部性质。本研究利用LDA + U 计算方法研究了各向异性应变对Al掺杂的锐钛矿型TiO 2 受体水平的影响。应变工程有效地提高了TiO 2 的价带最大值中的阳离子状态。结果表明，在8％的拉伸应变下，Al替代Ti引起的深受体能级变成离域的浅能级。通过对热力学转变能级的分析证实了这一效果，该热力学转变能级随着拉伸应变的增加而从价带最大值的0.8价电子伏特转变为价受体的最大价带。

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