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非金属空位对TiNx电子结构及导电性能影响的第一性原理研究
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兰州空间技术物理研究所 真空技术与物理重点实验室

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TB37

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甘肃省青年科技基金(22JR5RA786);甘肃省自然科学基金(23JRRA1353)


First-principles study of the effect of nonmetallic vacancies on the electronic structure and conductivity of TiNx
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Supported by Youth Science and Technology Fund of Gansu Province(22JR5RA786);Gansu Natural Science Foundation Project(23JRRA1353)

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    摘要:

    TiN涂层因良好的耐腐蚀、导电性能在金属双极板改性领域被广泛应用。TiN沉积过程中易受制备条件影响而形成非金属空位,进而影响涂层性能。因此,本文利用第一性原理方法计算了含有不同非金属空位量的TiNx体系的电子结构,展开了非金属空位对各TiNx体系的晶体结构、能带结构、态密度、自由电子相对浓度及电荷布居影响研究。分析结果表明,随着非金属空位的形成,各TiNx体系稳定性逐渐下降,非金属空位形成能逐渐升高。经计算,各TiNx体系的自由电子相对浓度大小排序如下:TiN0.25>TiN>TiN0.5>TiN0.75。TiNx体系的导电能力主要由Ti原子3d轨道状态的金属化、N原子2p轨道贡献的减少以及N原子缺失导致晶胞体积减小等三个因素共同影响。

    Abstract:

    TiN coatings are widely used in metal bipolar plate modification due to good corrosion resistance and electrical conductivity.The TiN deposition process is susceptible to formation non-metallic vacancies due to the preparation conditions, affecting the coating properties. Therefore, in this paper, the electronic structures of TiNx systems containing different amounts of nonmetallic vacancies are calculated using the first principle method, and a study of the effect of nonmetallic vacancies on the crystal structure, energy band structure, density of states, relative concentration of free electrons, and charge spreading of each TiNx system is carried out. The analytical results show that with the formation of nonmetallic vacancies, the stability of each TiNx system gradually decreases and the nonmetallic vacancy formation energy gradually increases. The relative concentration of free electrons of each TiNx system is calculated to be in the following order: TiN0.25>TiN>TiN0.5>TiN0.75.The electrical conductivity of the TiNx system is mainly affected by the combination of three factors: the metallization of the 3d orbital state of the Ti atoms, the reduction of the contribution of the N atoms to the 2p orbitals, and the decrease in the volume of the crystal cell due to the deletion of the N atoms.

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赵蒙,周晖,何延春,贵宾华,汪科良.非金属空位对TiNx电子结构及导电性能影响的第一性原理研究[J].稀有金属材料与工程,2024,53(11):3205~3210.[zhaomeng, zhouhui, heyanchun, guibinhua, wangkeliang. First-principles study of the effect of nonmetallic vacancies on the electronic structure and conductivity of TiNx[J]. Rare Metal Materials and Engineering,2024,53(11):3205~3210.]
DOI:10.12442/j. issn.1002-185X.20230575

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  • 收稿日期:2023-09-12
  • 最后修改日期:2023-11-14
  • 录用日期:2023-11-17
  • 在线发布日期: 2024-11-20
  • 出版日期: 2024-11-08