First-principles study of fluorine-doped zinc oxide
First-principles study of fluorine-doped zinc oxide
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氟掺杂氧化锌的第一性原理研究
DOI：
10.1063/1.3492444
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发表时间：
2010-09-20
影响因子：
4
通讯作者：
Ni, Chen
中科院分区：
文献类型：
--
作者：
Liu, Bo;Gu, Mu;Ni, Chen
采用密度泛函理论对掺氟氧化锌（ZnO：F）进行了第一性原理计算。在贫氧条件下，ZnO中的氟取代氧（FO）在能量上是有利的。FO能有效地减少氧空位。在高氟浓度下，可能出现氟间隙（Fi）。FO和Fi的高跃迁能表明，FO和Fi可以作为深施主和受主，在室温下不能提供自由载流子在ZnO中。ZnO：F中载流子和迁移率的增加可能与深施主FO无关，而可能是由于氟的表面钝化作用。
We present first-principles calculations for fluorine-doped zinc oxide (ZnO:F) by using density-functional theory. Under O-poor condition, fluorine substitution for oxygen (FO) is energetically favorable in ZnO. FO can effectively diminish oxygen vacancies. With high fluorine concentration, fluorine interstitial (Fi) may appear. The high transition energies of FO and Fi suggest that FO and Fi could act as deep donor and acceptor which cannot provide free carriers in ZnO at room temperature. The increase of carriers and mobility in ZnO:F could not contribute from deep donor FO, but may be due to the surface passivation effect of fluorine.