| 超晶格Al_xGa_（1－x）As／GaAs中相对键强度的研究 |
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| 引用本文： | 宫宝安,万亚,李岱青,任廷琦.超晶格Al_xGa_（1－x）As／GaAs中相对键强度的研究[J].鲁东大学学报,1994(1). |
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| 作者姓名： | 宫宝安 万亚 李岱青 任廷琦 |
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| 作者单位： | 烟台师范学院化学系，烟台师范学院物理系 |
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| 摘 要： | 用半经验的ＣＮＤＯ／２量子化学计算方法，对一组模拟超晶格ＡｌｘＧａ１－ｘＡｓ／ＧａＡｓ的原子簇体系作了第一性原理的电子结构研究。结果表明，化学键Ａｌ—Ａｓ和Ｇａ—Ａｓ的强度，在ＡｌｘＧａ１－ｘＡｓ环境中的结果均高于它们在纯晶体ＡｌＡｓ和ＧａＡｓ环境中的数值；随着ＡｌｘＧａ１－ｘＡｓ中Ｘ值的增大，Ｇａ－Ａｓ键强度相应地提高，但平均键强度计算结果，Ｇａ－Ａｓ总低于同环境中的Ａｌ－Ａｓ。本文结果同ＡｌｘＧａ１－ｘＡｓ／ＧａＡｓ红外光谱键强度分析等实验事实相吻合，而且为离子注入ＡｌｘＧａ１－ｘＡｓ／ＧａＡｓ中引起的晶格损伤分布行为提供了合理的解释。
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| 关 键 词： | 超晶格，CNDO／2，化学键强度 |
Investigation of Relative Bond Strength in Al_xGa_(1-x)As/GaAs Superlattices |
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| Gong Baoan, Wan Ya, Li Daiqing, Ren Tingq.Investigation of Relative Bond Strength in Al_xGa_(1-x)As/GaAs Superlattices[J].Ludong University Journal (Natural Science Edition),1994(1). |
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| Authors: | Gong Baoan Wan Ya Li Daiqing Ren Tingq |
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| Abstract: | The electronic structures of a group of atomic cluster systems used to simulate AIxGa1-xAs/GaAs superlattices are investigated on first-principles study using CNDO/2 which is a semiempirical method in quantum chemistry computation. The results show that the strength of chemical bonds Al-As and Ga-As in environment AlxGa1-x As are greater than those in pure crystals AlAs and GaAs ,and the strength of Ga-As increases with increasing x value in AlxGa1-xAs,but the average strength of Ga-As is always smaller than that of Al-As in same environment.These results are in agreement with the bond strength analysis of infrared reflection spectra of AlxGa1-xAs and can explain the distribution of lattice damage created in ion-implanted AlxGa1-xAs/GaAs superlattices. |
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| Keywords: | superlattice CNDO/2 chemical bond strength |
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