The influence of carbon content to the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride

IF 3.1 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Carbon Trends Pub Date : 2024-10-10 DOI:10.1016/j.cartre.2024.100413
Lingyun Sun
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Abstract

The influence of carbon content on the band gap of ABC stacked trilayer hybridized graphene and hexagonal boron nitride (h-BNC) are calculated by first-principles calculations. The formation energy results indicate that the configurations with cluster of boron(B) and nitrogen(N) atoms are more stable than that with separate. By calculating the band structures of seven doping models, we found that the band gap reduces with the ascendance of carbon atom concentration. With the increase of the carbon atom content, the optical absorption peak shifts to longer wavelength range. Combined with the band structure results, the red-shift is due to the reduction of the bandgap with the increase of the carbon atom content. The density of states, charge densities and Mulliken populations suggest that the collapse of the band gap is attributed to the charge transfer between atoms in the seven doping models of the h-BNC system. This work is valuable for the band structure engineering of h-BNC.
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碳含量对 ABC 叠层三层杂化石墨烯和六方氮化硼带隙的影响
通过第一性原理计算了碳含量对 ABC 叠层三层杂化石墨烯和六方氮化硼(h-BNC)带隙的影响。形成能结果表明,硼原子(B)和氮原子(N)组成的构型比单独组成的构型更稳定。通过计算七种掺杂模型的能带结构,我们发现能带间隙随着碳原子浓度的增加而减小。随着碳原子含量的增加,光吸收峰向更长的波长范围移动。结合带状结构结果,红移是由于带隙随着碳原子含量的增加而减小。状态密度、电荷密度和 Mulliken 种群表明,带隙的塌缩归因于 h-BNC 系统七个掺杂模型中原子间的电荷转移。这项工作对 h-BNC 的带状结构工程很有价值。
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来源期刊
Carbon Trends
Carbon Trends Materials Science-Materials Science (miscellaneous)
CiteScore
4.60
自引率
0.00%
发文量
88
审稿时长
77 days
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