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二維碳材料電子結(jié)構(gòu)與光學(xué)性質(zhì)的第一性原理研究
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西南大學(xué)材料與能源學(xué)部

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中圖分類號:

TK91, O613.81, O613.61

基金項(xiàng)目:

中央高?；究蒲袠I(yè)務(wù)費(fèi)專項(xiàng)資金(項(xiàng)目號:XDJK2017B043,XDJK2017D016)和中國博士后科學(xué)基金資助的課題(項(xiàng)目號:2017M612886)


First - principles study of electronic structures and optical properties of two - dimensional carbon materials
Author:
Affiliation:

Faculty of Material and energy department,Southwest University

Fund Project:

* Project supported by the Fundamental Research Funds for the Central Universities of Ministry of Education of China (Grant No.XDJK2017B043 and XDJK2017D016), and the China Postdoctoral Science Foundation (Grant No.2017M612886).

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    摘要:

    本文基于密度泛函理論,研究了二維碳材料石墨烯和石墨炔的電子結(jié)構(gòu)和光學(xué)性質(zhì)。計(jì)算結(jié)果表明石墨烯比石墨炔更穩(wěn)定,在費(fèi)米能級附近它們的電子態(tài)主要由C-2p態(tài)貢獻(xiàn)；石墨烯在可見光區(qū)域是透明的并且表現(xiàn)出良好的非線性光學(xué)吸收特性和電導(dǎo)率；石墨炔的光吸收和光電導(dǎo)對長波下的可見光響應(yīng)明顯,在費(fèi)米能級附近的電子躍遷,除了從價(jià)帶到導(dǎo)帶的躍遷外還存在帶間躍遷。本文的結(jié)論可為二維碳材料石墨烯和石墨炔在光電器件、光催化等領(lǐng)域中的應(yīng)用提供理論依據(jù)。

    Abstract:

    In this paper, the electronic structures and optical properties of two-dimensional carbonaceous graphene, graphdiyne are studied based on density functional theory (DFT). The results reveal that the graphene is more stable than the graphdiyne. In the vicinity of Fermi level, the electronic states of grapheme and graphdiyne are mainly contributed by the C-2p state. The graphene exhibited better non-linear optical absorption properties and electrical conductivity under the visible light conditions. However, graphdiyne has excellent optical absorption and electrical conductivity in the range of partial infrared light. In addition to the transition from valence-band to conduction-band, there is also the inner-band transition near the Fermi level. The conclusion can provide theoretical basis for the application of two-dimensional carbon material grapheme and graphdiyne in optoelectronic devices and photocatalysi.

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李洋,敖鈴翊,王強(qiáng).二維碳材料電子結(jié)構(gòu)與光學(xué)性質(zhì)的第一性原理研究[J].稀有金屬材料與工程,2019,48(7):2208~2214.[Li Yang, Ao Lingyi, Wang Qiang. First - principles study of electronic structures and optical properties of two - dimensional carbon materials[J]. Rare Metal Materials and Engineering,2019,48(7):2208~2214.]
DOI：10.12442/j. issn.1002-185X.20180079

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  • 收稿日期:2018-01-21
  • 最后修改日期:2018-02-28
  • 錄用日期:2018-03-30
  • 在線發(fā)布日期: 2019-08-01
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