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首页> 外文期刊>Physical review >Ab Initio Study Of Boron-hydrogen Complexes In Diamond And Their Effect On Electronic Properties
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Ab Initio Study Of Boron-hydrogen Complexes In Diamond And Their Effect On Electronic Properties

机译：金刚石中硼氢配合物的从头算研究及其对电子性能的影响

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The atomic and electronic structures of neutral and charged (+ and -) boron-hydrogen complexes in diamond are studied by means of density-functional theory calculations. The stability of the different configurations is discussed and used to derive ionization energies. For neutral B-H complex, H in puckered position along B-C axis is energetically more favorable. No density of states is then found within the diamond band gap but this configuration gives rise to an acceptor level at E_v+4.44 eV. B-H_2 most stable structure gives a donor level at E_c-2.80 eV. Other geometries are also investigated to explain the discrepancy observed between recent electronic structure calculations.
机译：通过密度泛函理论计算研究了金刚石中中性和带电的（+和-）硼-氢配合物的原子和电子结构。讨论了不同配置的稳定性，并将其用于导出电离能。对于中性B-H配合物，沿B-C轴处于褶皱位置的H在能量上更有利。在金刚石带隙内没有发现状态密度，但是这种构型在E_v + 4.44 eV处产生受体能级。 B-H_2最稳定的结构在E_c-2.80 eV处给出了一个供体能级。还研究了其他几何形状，以解释最近的电子结构计算之间观察到的差异。

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