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首页> 外文期刊>Journal of Crystal Growth >Metal-organic chemical vapour deposition of (BInGa)P: Density-functional calculations to the mechanisms
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Metal-organic chemical vapour deposition of (BInGa)P: Density-functional calculations to the mechanisms

机译：（BInGa）P的金属有机化学气相沉积：机理的密度泛函计算

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Using the density-functional method and clusters modelling steps of (BInGa)P(001) surfaces, chemisorption and desorption energies as well as related barriers are calculated for probable chemisorption structures formed by precursor molecules XZ_3 (X: B, Ga, In, P; Z: H, Me=CH_3) during the metal-organic chemical vapour deposition (MOCVD). Reaction mechanisms, especially the stability of surface structures, the efficiency of the precursor molecules, and the rate-limiting steps, are obtained. In most cases, the final removal of hydrogen or methyl groups is the rate-limiting step. The deposition with hydrogen precursors (XH_3) is faster than the analogous deposition with methyl precursors (XMe_3). The deposition rate decreases from indium over gallium to boron. The rate of phosphorus deposition in surface dimers decreases from indium over gallium to boron dinners. Trimethylphosphine (TMP) is a less suitable precursor. Boron antisite deposition and formation of BGa and BIn alloys is less probable. The formation of an elementary boron phase by BH_3 is less probable and can be fully prevented by using trimethylboron (TMB) precursors. The differences in the reaction behaviour in comparison with (BInGa)As, investigated previously, are discussed.
机译：使用密度函数方法和（BInGa）P（001）表面的聚类建模步骤，计算出由前体分子XZ_3（X：B，Ga，In，P形成的可能的化学吸附结构）的化学吸附和解吸能以及相关的势垒； Z：H，Me ＝ CH_3）在金属有机化学气相沉积（MOCVD）期间。获得了反应机理，特别是表面结构的稳定性，前体分子的效率和限速步骤。在大多数情况下，氢或甲基的最终去除是限速步骤。用氢前体（XH_3）进行的沉积比用甲基前体（XMe_3）进行的类似沉积更快。沉积速率从铟到镓到硼逐渐降低。表面二聚体中磷的沉积速率从铟到镓，到硼粉逐渐降低。三甲基膦（TMP）是不太合适的前体。硼抗位沉积和BGa和BIn合金形成的可能性较小。通过BH_3形成元素硼相的可能性较小，并且可以通过使用三甲基硼（TMB）前体来完全防止。与先前研究的（BInGa）As相比，讨论了反应行为的差异。

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