| AlN的MOCVD生长中表面吸附的量子化学研究 |
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| 引用本文： | 牛楠楠,左然.AlN的MOCVD生长中表面吸附的量子化学研究[J].人工晶体学报,2019,48(7):1268-1274. |
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| 作者姓名： | 牛楠楠 左然 |
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| 作者单位： | 江苏大学能源与动力工程学院,镇江,212013 |
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| 基金项目： | 国家自然科学基金(61474058) |
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| 摘 要： | 利用量子化学的密度泛函理论(DFT),对AlN的MOCVD生长中表面反应前体MMAl、DMAlNH2分别在理想、NH2覆盖AlN(0001)-Al面的吸附进行研究。通过分析表面吸附位、吸附能、分波态密度图等,确定可能的稳定吸附结构和吸附倾向。研究发现:在理想和NH2覆盖的AlN(0001)-Al面,MMAl吸附在T4位和H3位,吸附概率相近,MMAl与表面形成3个Al-Als键(理想AlN表面)或3个Al-Ns键(NH2覆盖的AlN表面)。在理想AlN表面,DMAlNH2吸附在Top-Top位,与表面形成N-Als键和Al-Als键;在NH2覆盖的AlN表面,DMAlNH2吸附在Top位,与表面形成Al-Ns键。对比两种粒子在理想和NH2覆盖表面的吸附能,发现在理想表面DMAlNH2的吸附能大于MMAl,即DMAlNH2优先吸附;在NH2覆盖表面,MMAl的吸附能明显大于DMAlNH2,即MMAl优先吸附。
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| 关 键 词： | MOCVD ALN 密度泛函理论 表面反应 |
Quantum Chemistry Study on Surface Adsorption in MOCVD Growth of AlN |
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| NIU Nan-nan,ZUO Ran.Quantum Chemistry Study on Surface Adsorption in MOCVD Growth of AlN[J].Journal of Synthetic Crystals,2019,48(7):1268-1274. |
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| Authors: | NIU Nan-nan ZUO Ran |
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| Affiliation: | (School of Energy and Power Engineering,Jiangsu University,Zhenjiang 212013,China) |
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| Abstract: | Quantum chemistry study with DFT method on surface adsorption of precursors MMAl and DMAlNH 2 on the ideal and NH 2-covered AlN(0001)-Al surface in AlN-MOCVD were conducted.By comparing the surface adsorption sites,adsorption energies and partial density of states(PDOS),the possible adsorption structure and adsorption tendency were determined.It is found that MMAl is adsorbed at T4 and H3 sites on both ideal and NH 2-covered AlN(0001)-Al surfaces.The adsorption energies are similar,with three Al-Al s bonds(ideal surface)or Al-N s bonds(NH 2-covered surface).DMAlNH 2 is adsorbed at the Top-Top site(ideal surface)with both N-Al s bond and Al-Al s bond formed,and at the Top site(NH 2-covered surface)with an Al-N s bond.Comparing the adsorption energies of two precursors,on the ideal surface,the adsorption energy of DMAlNH 2 is greater than that of MMAl,and thus DMAlNH 2 is preferentially adsorbed;on NH 2-covered surface,the adsorption energy of MMAl is much greater than that of DMAlNH 2,and thus MMAl adsorption is preferred. |
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| Keywords: | MOCVD AlN density functional theory surface reaction |
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