Ab-initio calculation of electronic and optical properties of nitrogen and boron doped graphene nanosheet
Ab-initio calculation of electronic and optical properties of nitrogen and boron doped graphene nanosheet
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DOI：
10.1016/j.carbon.2014.02.064
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发表时间：
2014-07-01
期刊：
影响因子：
10.9
通讯作者：
Jana, Debnarayan
中科院分区：
文献类型：
--
作者：
Nath, Palash;Chowdhury, Suman;Jana, Debnarayan
在石墨烯纳米片中掺杂了不同浓度的氮、硼和氮-硼对。在从头算密度泛函理论的框架下，研究了氮、硼和氮-硼共掺杂对石墨烯纳米片电学和光学性质的影响。观察到了带隙的打开，并且其大小随着三种不同种类的吸附原子的掺杂浓度的增加而增大。在电场平行极化的长波范围内，静态介电常数随掺杂浓度的增加而增大，而对于垂直极化，其静态介电常数几乎不随掺杂浓度和掺杂类型的变化而变化。此外，对于氮掺杂体系，在外加电场矢量平行极化的情况下，在2.4 eV附近出现一个新的电子能量损失谱峰。该峰高随掺杂浓度的增加而增大。反射率的最大值随氮浓度的增加而增大，而对于硼和氮-硼对浓度则有减小的趋势。(C)2014爱思唯尔有限公司。保留所有权利。
Graphene nanosheet has been doped with nitrogen, boron and nitrogen-boron pair of different concentrations. Modifications of electronic and optical properties due to nitrogen, boron and nitrogen-boron codoping in graphene nanosheet have been explored in the frame work of ab-initio density functional theory. Band gap opening has been observed and besides, its magnitude increases with the doping concentration of three different species of adatoms. The static dielectric constant in the long wave length limit for parallel polarization of electric field increases with the doping concentration, whereas for perpendicular polarization it remains almost constant with respect to the doping concentration and specific types. Moreover, in case of nitrogen doped systems, a new electron energy loss spectra peak emerges around similar to 2.4 eV for parallel polarization of applied external electric field vector. This peak height increases with the doping concentration. The maximum value of the reflectivity is enhanced with nitrogen concentration while for boron and nitrogen-boron pair concentration, a decreasing tendency is noticed. (C) 2014 Elsevier Ltd. All rights reserved.