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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Complex Formation between Magnesocene (MgCp_2) and NH_3: Implications for p-Type Doping of Group III Nitrides and the Mg Memory Effect
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Complex Formation between Magnesocene (MgCp_2) and NH_3: Implications for p-Type Doping of Group III Nitrides and the Mg Memory Effect

机译：镁茂（MgCp_2）和NH_3之间的复合物形成：III型氮化物的p型掺杂和Mg记忆效应的意义

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摘要

Magnesocene (biscyclopentadienylmagnesium) is a common precursor used for the p-type doping of GaN and other group III nitride materials. Unfortunately, difficulties remain with predictably controlling the incorporation of Mg during metal organic chemical vapor deposition (MOCVD) film growth, which often exhibits poorly understood "memory effects." Although the formation of a reaction product between magnesocene and ammonia has been previously speculated, one has never been experimentally isolated or identified. We have spectroscopically observed and identified, for the first time, the adducts formed between magnesocene and ammonia. Density functional theory (DFT) quantum chemistry calculations have also been performed on the system to determine the structures and energetics of the reaction products. It was found that ammonia can form condensable Lewis acid-base complexes with magnesocene in both 1:1 and 2:1 ratios (i.e., NH_3-MgCp_2 and (NH_3)_2-MgCp_2) via nucleophilic attack of NH_3 at the positively charged Mg center of MgCp_2. Adduct formation is reversible, and the 1:1 and 2:1 products can be converted to one another by controlling the NH3 partial pressure. The formation and condensation of both adducts at room temperature is the probable parasitic source that leads to many of the observed Mg incorporation difficulties during the p-type doping of group III nitride materials.
机译：茂金属（双环戊二烯基镁）是用于GaN和其他III族氮化物材料的p型掺杂的常见前体。不幸的是，在金属有机化学气相沉积（MOCVD）膜生长过程中，可预测地控制Mg的掺入仍然存在困难，这常常表现出人们所理解的“记忆效应”。尽管先前已经推测了茂金属与氨之间的反应产物的形成，但是从未通过实验分离或鉴定。我们已经在光谱学上首次观察到并鉴定了在新茂金属和氨之间形成的加合物。还已经在系统上进行了密度泛函理论（DFT）量子化学计算，以确定反应产物的结构和能量。发现氨可以通过在带正电的Mg中心发生NH_3的亲核攻击而与镁合金以1：1和2：1的比率（即NH_3-MgCp_2和（NH_3）_2-MgCp_2）形成可冷凝的路易斯酸碱配合物。 MgCp_2。加合物的形成是可逆的，通过控制NH3分压可以将1：1和2：1的产物相互转化。两种加合物在室温下的形成和缩合是可能的寄生源，导致在III型氮化物材料的p型掺杂过程中观察到许多Mg掺入困难。

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