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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >First-principles study of native and extrinsic point defects in cubic boron nitride
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First-principles study of native and extrinsic point defects in cubic boron nitride

机译：立方氮化硼中本征和外在点缺陷的第一性原理研究

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摘要

Using first-principles total energy methods, we systematically calculated the formation energies and transition energy levels of intrinsic and extrinsic defects in cubic boron nitride (c-BN). We employed a mixed k-point sampling approach and brought the band-gap error into consideration. We find that under B-rich conditions boron vacancy (V_B) and nitrogen vacancy (V _N) act as the dominant compensating centers for additional dopants, while at N-rich limits, boron antisite (N_B) becomes the main acceptor 'killer'. The result is inaccessible if the impact of band-gap correction on the formation energies is ignored. Besides, all the calculated defect levels are too deep to account for the observed n- or p-type conductivity in as-grown samples. Among all the attempted dopants, substitutional Be (Be_B) is the desirable acceptor in terms of lower formation energy and energy levels under N-rich conditions. However, n-type c-BN seems difficult to obtain under equilibrium conditions, because of the low solubility of dopants and the abundance of the compensating center V_B~(3-).
机译：使用第一性原理的总能量方法，我们系统地计算了立方氮化硼（c-BN）的本征和非本征缺陷的形成能和跃迁能级。我们采用了混合k点采样方法，并考虑了带隙误差。我们发现，在富含B的条件下，硼空位（V_B）和氮空位（V_N）充当了其他掺杂剂的主要补偿中心，而在富含N的极限下，硼反位（N_B）成为主要的受体“杀手”。如果能带隙校正对地层能量的影响被忽略，则结果不可访问。此外，所有计算出的缺陷水平都太深，无法说明在成长期样品中观察到的n型或p型电导率。在所有尝试的掺杂剂中，就较低的形成能和富氮条件下的能级而言，取代的Be（Be_B）是理想的受体。然而，由于掺杂剂的低溶解度和补偿中心V_B〜（3-）的丰度，在平衡条件下似乎难以获得n型c-BN。

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