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Effects of Oxygen Vacancy on the Electronic Structure of Cubic LaAlO3
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Effects of Oxygen Vacancy on the Electronic Structure of Cubic LaAlO3
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National Natural Science Foundation of China (51402024, 51402023); Natural Science Foundation of Shaanxi Province (2014JQ6217, 2014JQ6212); Research Fund of the State Key Laboratory of Solidification Processing (NWPU), China (SKLSP201317, 12-BZ-2014)

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    摘要:

    采用基于密度泛函理論和廣義梯度近似的第一性原理研究了立方相LaAlO3中不同價(jià)態(tài)氧空位的電子性質(zhì)。結(jié)果表明，氧空位的存在會(huì)在立方相LaAlO3的禁帶中引入缺陷能級(jí)，在氧缺失的條件下，氧空位在立方相LaAlO3中是穩(wěn)定存在的。隨著費(fèi)米能級(jí)位置的改變，具有0價(jià)和+2價(jià)的氧空位分別為最穩(wěn)定的電荷狀態(tài)。LaAlO3中的氧空位具有負(fù)U性質(zhì)，當(dāng)空位進(jìn)入到氧化物中時(shí)，氧空位會(huì)俘獲2個(gè)空位，達(dá)到穩(wěn)定狀態(tài)。因此，在LaAlO3高k柵介質(zhì)中，氧空位為主要俘獲電荷的陷阱。

    Abstract:

    Oxygen vacancies with different charge states in cubic LaAlO3 were investigated using first-principles calculation based on the density functional theory and generalized gradient approximation. In the presence of oxygen vacancy, extra level appears in the energy band gap. From the formation energies, it is found that oxygen vacancy is thermodynamically favorable under O-poor condition. Oxygen vacancies of and are the most stable charge states with the changes of the Fermi level position. Moreover, the oxygen vacancy in LaAlO3 has a negative U behavior and it is energetically favorable for the oxygen vacancy to trap two holes when the holes are injected into the oxide. Therefore, oxygen vacancy is a main source of charge traps in LaAlO3 high-k dielectric.

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孫國(guó)棟,李 輝,鄧娟利,張文雪,趙紅艷,呂 露. Effects of Oxygen Vacancy on the Electronic Structure of Cubic LaAlO3[J].稀有金屬材料與工程,2015,44(5):1099~1103.[Sun Guodong, Li Hui, Deng Juanli, Zhang Wenxue, Zhao Hongyan, Lü Lu. Effects of Oxygen Vacancy on the Electronic Structure of Cubic LaAlO3[J]. Rare Metal Materials and Engineering,2015,44(5):1099~1103.]
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  • 收稿日期:2014-06-16
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  • 在線發(fā)布日期: 2015-06-08
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