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Ab Initio Electronic Structure Investigation of Antimony-Doped SnO 2 (110) Nanosheet
Iranian Journal of Science and Technology, Transactions A: Science ( IF 1.7 ) Pub Date : 2021-02-07 , DOI: 10.1007/s40995-021-01060-0
Mahmoud Jafari , Somayeh Naseripour Takallo

The structural and electronic properties of the pure and Sb-doped SnO2 (110) nanosheet at four different concentrations of doping were investigated at the PW91 level of density functional theory. The Sb3Sn13O32 nanosheet was found to be the most stable compound due to having the lowest formation energy. Moreover, an increase in the concentration of Sb dopants reduces the bandgap of the pure nanosheet due to the addition of one valence electron of antimony, which makes the nanosheet an n-type semiconductor and consequently results in a more electrical conductivity at room temperature. Examining the electronic density of states also demonstrated that the states that significantly contribute to electric conductivity are the s and p orbitals of the oxygen atoms. Our investigation widely supports the view that doping antimony impurities is an efficient way to increase the electronic conductivity of SnO2 (110) nanosheets.



中文翻译:

锑掺杂SnO 2(110)纳米片的从头算电子结构研究

在密度泛函理论的PW91水平下,研究了四种掺杂浓度下的纯Sb掺杂SnO 2(110)纳米片的结构和电子性能。由于具有最低的形成能,发现Sb 3 Sn 13 O 32纳米片是最稳定的化合物。此外,由于添加了一个价的锑电子,Sb掺杂剂浓度的增加减小了纯纳米片的带隙,这使纳米片成为n-半导体,因此在室温下具有更高的电导率。检查状态的电子密度还表明,对电导率有重大贡献的状态是氧原子的sp轨道。我们的研究广泛支持以下观点:掺杂锑杂质是增加SnO 2(110)纳米片的电子电导率的有效方法。

更新日期:2021-02-07
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