论文标题
基于富勒伦的范德华异质结构中的铁电和光伏
Ferroelectrics and Photovoltaics in Endohedral Fullerenes-based van der Waals Heterostructures
论文作者
论文摘要
使用密度函数理论计算，我们研究了一系列偏置可控制的内膜富勒伦（TM@c28，tm = ti-ni）的铁电，电气和光学特性。重要的发现是CR@C28具有较大的电偶极矩和适当的带隙（〜1.2EV），作为铁电 - 光伏托材料的构建块。通过将CR@C28分子夹在两个范德华层之间，例如石墨烯或过渡金属二核苷，异质结构可能具有外来的铁电和光伏性能，具有高可调性和性能。
Using the density functional theory calculations, we studied the ferroelectric, electrical and optical properties of series of bias-controllable endohedral fullerenes (TM@C28, TM= Ti-Ni). The important finding is that Cr@C28 has a large electric dipole moment and an appropriate bandgap (~1.2eV) as building blocks for ferroelectric-photovoltaic materials. By sandwiching Cr@C28 molecules between two van der Waals layers, e.g., graphene or transition metal dichalcogenides, the heterostructures may have exotic ferroelectric and photovoltaic properties with high tunability and performance.
