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首页> 外文期刊>The European physical journal. Applied physics >Effects of atmospheric species and vacancy defect on electron transfer between diamond (0 0 1) surface and adlayer
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Effects of atmospheric species and vacancy defect on electron transfer between diamond (0 0 1) surface and adlayer

机译：大气种类和空位缺陷对金刚石（0 0 1）表面与吸附层之间电子转移的影响

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摘要

The electron transfer between diamond (0 0 1) surface without and with various vacancy defects and adlayer with various adsorbed atmospheric species is examined based on first-principles calculations, which plays an important role for the conductivity of diamond (0 0 1) surface. The results show that the electron transfer from the perfect diamond surface (without defect in diamond surface or subsurface layer) to the adlayer varies with the adlayer adsorbed on the surface. The largest electron transfer is about 1.08e from the perfect surface to the adlayer (10) (O _2, H _3O +) among the possible adlayers, such as (1) (H _2O, H _2O), (2) (H _2O, H _3O +), (3) (H _2O, CO _2)... (20) (N _2, O _2), (21) (N _2, N _2) layers. It is found that the vacancy defect in surface or subsurface layer also affects the diamond (0 0 1) surface conductivity by increasing or reducing the electron transfer from the surface to the adlayer. It is also noted that the electron transfer increases largely in the case that the (10) (O _2, H _3O +) system is adsorbed on the diamond (0 0 1) surface with vacancy defect in the surface or subsurface layer, in which the electron transfer is largest with 1.27e when the monovacancy defect forms in the subsurface layer. Our study is useful to understand the conductivity of diamond surface.
机译：基于第一性原理的计算，研究了无缺陷空位缺陷的金刚石（0 0 1）表面与吸附了多种大气物质的吸附层之间的电子转移，这对于金刚石（0 0 1）表面的电导率起着重要作用。结果表明，从完美的金刚石表面（金刚石表面或亚表层无缺陷）到吸附层的电子转移随吸附在表面上的吸附层的变化而变化。在可能的附加层中，例如（1）（H _2O，H _2O），（2）（H _2O），从理想表面到附加层（10）（O _2，H _3O +）的最大电子转移约为1.08e ，H _3O +），（3）（H _2O，CO _2）...（20）（N _2，O _2），（21）（N _2，N _2）层。发现表面或亚表面层中的空位缺陷还通过增加或减少从表面到吸附层的电子转移而影响金刚石（0 0 1）的表面电导率。还应注意的是，在（10）（O _2，H _3O +）系统吸附在金刚石（0 0 1）表面上且表面或亚表层中存在空位缺陷的情况下，电子传输大大增加。当在表面下形成单空位缺陷时，电子转移最大，为1.27e。我们的研究对于了解金刚石表面的电导率很有帮助。

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