共价蜂窝材料中扩展Martini晶格中的非常规无带隙半导体
Unconventional gapless semiconductor in an extended martini lattice in covalent honeycomb materials
摘要：
我们研究了扩展的Martini晶格模型中的特征电子结构，并提出了它在$π$中的具体化-通过指定的化学吸附在石墨烯和硅烯上构建的电子网络。通过研究最小紧束缚模型，我们揭示了丰富的电子结构的跳跃参数的比例调整，从带绝缘体到非常规的无带隙半导体。值得注意的是，非常规的无带隙半导体的特征在于费米能级处的平坦带。此外，对候选材料的密度泛函理论计算表明，特征电子结构可以通过在石墨烯和硅烯上指定的化学吸附或化学取代来实现，并且费米能级附近的电子结构可以通过选择吸附原子的原子种类来调节。我们的结果开辟了寻找奇异的电子结构和功能诱导的扩展马提尼晶格的方式。
英文摘要：
We study characteristic electronic structures in an extended martini lattice model and propose its materialization in $π$-electron networks constructed by designated chemisorption on graphene and silicene. By investigating the minimal tight-binding model, we reveal rich electronic structures tuned by the ratio of hopping parameters, ranging from the band insulator to the unconventional gapless semiconductor. Remarkably, the unconventional gapless semiconductor is characterized by a flat band at the Fermi level. Further, the density functional theory calculations for candidate materials reveal that the characteristic electronic structures can be realized by designated chemisorption or chemical substitution on graphene and silicene, and that the electronic structure near the Fermi level is tunable by the choice of the atomic species of adsorbed atoms. Our results open the way to search exotic electronic structures and their functionalities induced by an extended martini lattice.
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