Abstract The electronic structure and quantum transport properties of pristine armchair graphene nanoribbons (AGNRs) and AGNRs adsorbing super-halogen LiF2 and super-alkaline Li3 clusters (Li3/AGNRs/LiF2) were investigated using density functional theory and non-equilibrium Green's function calculations. It was found that LiF2 and Li3 clusters are stably adsorbed on the AGNRs, and the adsorption of Li3 and LiF2 endows AGNRs with the characteristics of n-type and p-type semiconductors, respectively. The Li3/AGNRs/LiF2 structure reduces the band gap and the turn-on voltage, and improves the transmission coefficient of the ANGRs device. This structure also exhibit the rectification characteristics of a pn junction with the forward bias current greater than the reverse bias current. This shows that adsorption of super-alkali and super-halogen clusters in different regions of AGNRs is a feasible approach for obtaining AGNRs with pn junction characteristics.

中文翻译：

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吸附超卤素LiF2和超碱Li3簇的扶手椅式石墨烯纳米带的电子结构和输运性质的第一性原理研究

摘要 使用密度泛函理论和非平衡格林函数计算研究了原始扶手椅石墨烯纳米带 (AGNRs) 和吸附超卤素 LiF2 和超碱性 Li3 簇 (Li3/AGNRs/LiF2) 的 AGNRs 的电子结构和量子传输特性。发现LiF2和Li3团簇稳定地吸附在AGNRs上，Li3和LiF2的吸附使AGNRs分别具有n型和p型半导体的特性。Li3/AGNRs/LiF2 结构降低了带隙和导通电压，提高了 ANGRs 器件的传输系数。这种结构还表现出正向偏置电流大于反向偏置电流的 pn 结的整流特性。