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Electron spin resonance parameters of bulk oxygen vacancy in semiconducting tin dioxide

机译:半导体二氧化锡中大量氧空位的电子自旋共振参数

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摘要

We present density-functional theory calculations of the electron spin resonance g and hyperfine coupling A tensors in cluster models of a positively charged oxygen vacancy V_O~+ in semiconducting tin dioxide, SnO_2. Convergence of the results with the cluster size, basis set, choice of exchange-correlation functional, and choice of the method of the cluster termination by either pseudohydrogen atoms or electrostatic embedding, are investigated. The results agree with two of the earlier experimental assignments of the g value around 2.00, whereas in the case of other experiments (g= 1.89), a reassignment is suggested. We also investigate the energy levels of the impurity states via the Kohn-Sham orbital energies of the defect-free bulk, positively charged vacancy (V_O~+), and neutral vacancy (V_O~0) structures.
机译:我们在半导体二氧化锡SnO_2中带正电的氧空位V_O〜+的簇模型中,给出了电子自旋共振g和超精细耦合A张量的密度泛函理论计算。研究了结果与簇尺寸,基集,交换相关函数的选择以及通过假氢原子或静电嵌入终止簇的方法的选择之间的收敛性。结果与较早的两个g值约为2.00的实验分配相符,而在其他实验(g = 1.89)的情况下,建议重新分配。我们还通过无缺陷块的Kohn-Sham轨道能量,带正电的空位(V_O〜+)和中性空位(V_O〜0)结构研究了杂质态的能级。

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  • 来源
    《Physical review》 |2010年第23期|P.235202.1-235202.10|共10页
  • 作者单位

    Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Helsinki, Finland;

    Department of Physics, Tampere University of Technology, P.O. Box 692, FIN-3310I Tampere, Finland;

    rnSouth- Ukrainian University, Staroportofrankovskaya Str. 26, 65008 Odessa, Ukraine;

    rnDepartment of Physics, Tampere University of Technology, P.O. Box 692, FIN-3310I Tampere, Finland;

    rnNMR Research Group, Department of Physics, University of Oulu, P.O. Box 3000, FIN-90014 Oulu, Finland Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Helsinki, Finland;

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  • 正文语种 eng
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  • 关键词

    color centers and other defects; semiconductor compounds; charge carriers: generation, recombination, lifetime, and trapping;

    机译:色心和其他缺陷;半导体化合物电荷载体:产生;重组;寿命和捕获;

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