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Structural and electronic properties of transparent conducting delafossite: a comparison between the AgBO2 and CuBO2 families (B = Al, Ga, In and Sc, Y)

机译:透明导电delafossite的结构和电子特性:Agbo2和Cubo2系列之间的比较(B = Al,Ga,Sc,Y)

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摘要

The Ag-based delafossite transparent conducting oxides (TCO) are potential p-type materials for transparent electronics. However, they have attracted less attention compared with the Cu-based delafossite systems due to their difficult synthetic chemistry and relatively low conductivity. We present here a complete comparison of structural and electronic properties of these two families based on the results obtained from the periodic density functional calculation. The equilibrium structural parameters are obtained with the Perdew Burke Ernzerhof (PBE) exchange correlation functional in the calculation, while the electronic structure is investigated by using the screened hybrid functionals proposed by Heyd, Scuseria and Ernzerhof (HSE06). The structural stabilities of these two families of compounds are similar, being completely determined by the B-site metal ions. The density of states plots show that the valence band is relatively broader for the Ag-compounds. The Ag-4d orbitals are narrow and much lower in energy than the O p states. Therefore holes created at the oxygen site are highly localized and consequently have low mobility. The computed band gaps values are found to be in excellent agreement with the corresponding experimentally observed band gap values from optical measurements. The effective mass analysis suggests that for the Cu-compounds the conductivity follows the following trend: Sc > Ga approximate to Y > Al > In, in excellent agreement with the experimental observations. However, the calculated effective masses of the carriers suggest that the conductivity of the Ag-based compounds follows the following trend: Sc > Y > Ga > In > Al.
机译:基于Ag的Delafossite透明导电氧化物(TCO)是透明电子器件的潜在p型材料。然而,由于其困难的合成化学和相对低的导电性,它们与基于Cu的Delafossite系统相比的注意力较少。我们在此提出了这两个家庭的结构和电子特性,基于从周期性密度函数计算获得的结果。通过计算在计算中的钙布基Ernzerhof(PBE)交换相关功能获得平衡结构参数,而通过使用Heyd,Scuseria和Ernzerhof(HSE06)提出的筛选的混合函数来研究电子结构。这两个化合物的结构稳定性是相似的,由B位金属离子完全确定。状态图的密度表明,效杆与Ag-化合物相对较宽。 AG-4D轨道窄幅窄,能量低于O P状态。因此,在氧气部位产生的孔是高度本地化的,因此具有低迁移率。发现计算带间隙值与来自光学测量的相应的实验观察的带隙值非常吻合。有效的质量分析表明,对于Cu - 化合物,电导率遵循以下趋势:Sc> Ga近似于Y> Al>,与实验观察结果非常一致。然而,计算出的有效质量载体表明,Ag基化合物的电导率遵循以下趋势:Sc> Y> Ga> In> Al。

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  • 来源
    《RSC Advances》 |2015年第2期|共12页
  • 作者单位

    Univ Oslo Ctr Mat Sci &

    Nanotechnol Dept Chem N-0315 Oslo Norway;

    Univ Oslo Ctr Mat Sci &

    Nanotechnol Dept Chem N-0315 Oslo Norway;

    Univ Oslo Ctr Mat Sci &

    Nanotechnol Dept Chem N-0315 Oslo Norway;

    Univ Oslo Ctr Mat Sci &

    Nanotechnol Dept Chem N-0315 Oslo Norway;

    Univ Oslo Ctr Mat Sci &

    Nanotechnol Dept Chem N-0315 Oslo Norway;

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  • 正文语种 eng
  • 中图分类 化学;
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