Theoretical properties of the N vacancy in p-type GaN(Mg,H) at elevated temperatures
Theoretical properties of the N vacancy in p-type GaN(Mg,H) at elevated temperatures
复制标题
p型GaN(Mg,H)中N空位在高温下的理论性质
DOI：
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发表时间：
2006
期刊：
影响因子：
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通讯作者：
S. Estreicher
中科院分区：
文献类型：
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作者：
S. Myers;A. F. Wright;M. Sanati;S. Estreicher
利用密度泛函理论得到的原子组态能和声子态密度，模拟了Mg掺杂p型GaN中含H的N空位的高温性质.这项研究包括平衡热力学和扩散速率和反应过程，并包括一些绑定复合物的影响，涉及空位，镁掺杂剂，和H。与已发表的实验资料进行了比较。我们的研究结果表明，N空位广泛补偿Mg受体在较高的掺杂水平。
The elevated-temperature properties of the N vacancy in Mg-doped, p-type GaN containing H were modeled using atomic-configuration energies and phonon densities of states obtained with density-functional theory. This study encompassed both equilibrium thermodynamics and the rates of diffusion and reaction processes and included the influences of a number of bound complexes involving the vacancy, the Mg dopant, and H. A comparison was made with published experimental information. Our results indicate that N vacancies extensively compensate Mg acceptors at higher doping levels.