AI 中文总结
用密度泛函理论研究二维α-石墨二炔的结构、电子和光学性质，发现其具狄拉克半金属特性、电子态由碳2p轨道主导、光学响应有明显偏振依赖性及光学各向异性等，凸显其在光电器件等应用潜力。
AI 中文摘要
采用平面波赝势形式的密度泛函理论系统研究了单层α-石墨二炔（α-GDY）的结构、电子和光学性质。电子能带结构显示在K点有无隙狄拉克交叉，表明单层的狄拉克半金属特性。计算的态密度表明费米能级附近电子态由碳2p轨道主导。光学响应表现出明显的偏振依赖性，揭示了明显的光学各向异性。这些发现表明α-GDY结合了类狄拉克电子行为和高度各向异性的光学性质，突出了其在偏振敏感光电子、等离子体和纳米电子应用中的潜力。
英文摘要
The structural, electronic, and optical properties of monolayer $α$-graphdiyne ($α$-GDY) are systematically investigated using density-functional theory within the plane-wave pseudopotential formalism. The electronic band structure reveals a gapless Dirac crossing at the K point, indicating Dirac-semimetallic behavior within the PBE/GGA framework. The calculated total and orbital-projected density of states show that the electronic states near the Fermi level are dominated by the carbon $2p$ orbitals, while the contribution of the $2s$ orbitals is comparatively weak. The optical response exhibits pronounced polarization dependence. The in-plane dielectric function displays a strong low-energy electronic response and negative values of its real part, whereas the out-of-plane component remains positive throughout the investigated energy range. Consistently, the absorption coefficient, extinction coefficient, reflectivity, and electron energy-loss spectra reveal pronounced optical anisotropy. The calculated plasma frequencies are approximately $3.21$~eV for in-plane polarization and $1.06$~eV for out-of-plane polarization, highlighting the strongly anisotropic electronic response of the monolayer. These findings demonstrate that $α$-GDY combines Dirac-like electronic behavior with highly anisotropic optical properties, indicating its potential relevance to polarization-sensitive optoelectronic, plasmonic, and nanoelectronic applications.
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