P and N compensation in diamond molecular orbital theory
P and N compensation in diamond molecular orbital theory
复制标题
金刚石分子轨道理论中的P和N补偿
DOI：
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发表时间：
1997
期刊：
影响因子：
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通讯作者：
L. N. Kostadinov
中科院分区：
文献类型：
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作者：
A. Anderson;L. N. Kostadinov
团簇模型、原子叠加和电子离域分子轨道理论计算可以解释Cao和同事最近观察到的氮在低压生长的金刚石膜中引起磷结合的能力。理论表明，取代的N补偿取代的P，形成稳定的P+ -N−双取代对。这些电离系统被认为是深层供体，这解释了没有可测量的电导率或磷诱导发光。讨论了P - N+N→P+N - N退火反应产生施主P缺陷的可能性。讨论了原子尺寸和电负性的问题及其对给体能力的影响。结果表明，浅给体取代P与深给体取代N的差异主要是由于P的尺寸较大；它较低的电负性贡献相对较小。
Cluster models and the atom superposition and electron delocalization molecular orbital theory calculations lead to an explanation for the ability of nitrogen to cause phosphorous incorporation in low pressure grown diamond films as observed recently by Cao and coworkers. The theory shows that substitutional N compensates substitutional P, creating stable P+–N− disubstitutional pairs. These ionized systems are calculated to be deep donors, which explains the absence of measurable electrical conductivity or phosphorous induced luminescence. The possibility of creating donor P defects by the annealing reaction P–N+N→P+N–N is discussed. The issues of atom size and electronegativity and their influence on donor capability are addressed. It is shown that the difference between substitutional P, a shallow donor, and substitutional N, a deep donor, is predominantly due to the larger size of P; its lower electronegativity makes a relatively small contribution.