Binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces: A density functional theory study

Shen Wei; Shen Shengnan; Liu Sheng; Li Hui; Nie Siyuan; Pan Yuanhui; Tian Zhiqiang; Li Qifan

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Binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces: A density functional theory study

机译：氢与磷掺杂金刚石表面中磷掺杂剂的结合：密度泛函理论研究

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Although phosphorus is an n-type donor in diamond, H impurities can bind to and passivate P. Here, H binding to a P dopant in both diamond (0 0 1) and (1 1 1) surfaces is investigated by density functional theory. The energy calculations reveal the most stable P-H complex structures for each P-doped position. P-H binding energies are the lowest for the second P doped C layer among those for four investigated P-doped C layers. H migration from on-surface to P in the second C layer is exothermic, with an energy barrier of zero, whereas that from on-surface to P below the second C layer is endothermic, with an energy barrier greater than 0.95-7.09 eV. Thus, both of binding energy and migration calculations imply that P-H complex is more likely to form when P is doped in the second C layer than when P is doped below the second C layer. Moreover, H migration energy barrier from on-surface to P below the second C layer in the (1 1 1) surface is at least 0.85 eV greater than that in the (0 0 1) surface, which indicates that P-H complex is less likely to form in (1 1 1) surface than in (0 0 1) surface.

机译：尽管磷是金刚石中的n型供体，但H杂质可以与P结合并使P钝化。这里，通过密度泛函理论研究H与金刚石（0 0 1）和（1 1 1）表面中的P掺杂剂结合。能量计算揭示了每个P掺杂位置最稳定的P-H复合结构。在研究的四个P掺杂C层中，第二P掺杂C层的P-H结合能最低。 H在第二C层中从表面迁移到P是放热的，能量垒为零，而H在第二C层以下从表面到P的迁移是吸热的，能量垒大于0.95-7.09 eV。因此，结合能和迁移计算均暗示当在第二C层中掺杂P时比在第二C层下方掺杂P时更可能形成P-H络合物。此外，在（1 1 1）表面中从表面到第二C层以下的P的H迁移能垒比在（0 0 1）表面中的H迁移能垒至少高0.85 eV，这表明PH络合物的可能性较小在（1 1 1）曲面中比在（0 0 1）曲面中形成。

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来源
《Applied Surface Science》 |2019年第31期|309-317|共9页
作者
Shen Wei; Shen Shengnan; Liu Sheng; Li Hui; Nie Siyuan; Pan Yuanhui; Tian Zhiqiang; Li Qifan;
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作者单位

Wuhan Univ, Res Inst, Wuhan Univ Shenzhen, Shenzhen 518057, Peoples R China|Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China;

Wuhan Univ, Res Inst, Wuhan Univ Shenzhen, Shenzhen 518057, Peoples R China|Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China|Wuhan Univ, Inst Technol Sci, Wuhan 430072, Hubei, Peoples R China;

Wuhan Univ, Res Inst, Wuhan Univ Shenzhen, Shenzhen 518057, Peoples R China|Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China|Wuhan Univ, Inst Technol Sci, Wuhan 430072, Hubei, Peoples R China;

Wuhan Univ, Res Inst, Wuhan Univ Shenzhen, Shenzhen 518057, Peoples R China|Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China|Wuhan Univ, Inst Technol Sci, Wuhan 430072, Hubei, Peoples R China;

Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China;

Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China;

Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China;

Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China;

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正文语种 eng
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关键词
P-doped diamond; Density functional theory; Hydrogen; P-H complex;

机译：掺P金刚石密度泛函理论氢P-H配合物;

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Binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces: A density functional theory study

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