Wang Xiao Hua, Wang Da Wei, Yang Ai Jun, Koratkar Nikhil, Chu Ji Feng, Lv Pin Lei, Rong Ming Zhe
State Key Laboratory of Electrical Insulation and Power Equipment, Xi'an Jiaotong University, No 28 Xianning West Road, Xi'an, Shaanxi Province 710049, China.
Phys Chem Chem Phys. 2018 Feb 7;20(6):4058-4066. doi: 10.1039/c7cp07906k.
Tellurene is a new member of the two-dimensional (2D) materials' family, whose existence has been recently confirmed by first principles calculation and experimental work. Tellurene is also the first 2D mono-elemental material of group-VI predicted by scientists, and investigations of its basic properties are still in their infancy. In this study, we use first principles calculation based on density functional theory to investigate the adsorption of nineteen typical adatoms (Li, Na, K, Ca, Fe, Co, Ni, Cu, Zn, Ag, Au, Pd, Pt, B, N, O, Si, Cl, and Al), and five typical gas molecules (H, O, HO, NO, and NH) on α-phase as well as β-phase tellurene sheets. Our calculations shows that most adatoms are chemisorbed on tellurene sheets with large adsorption energies. Moreover, some of the adatoms are observed to give rise to distinct structural deformations and even local reconstructions. We report that a variety of electronic states are induced by the adatoms, which implies that different electronic structures can be engineered by the adsorption of adatoms. In fact, n-type doping, p-type doping, half-metal, and spin-gapless semiconductor features can be acquired by doping adatoms on tellurene sheets. Our calculations also show that the five gas molecules are all physisorbed on tellurene sheets, and no splitting behaviors are observed. Therefore, the adsorption of the five gas molecules has a weak effect on the electronic properties of tellurene. To conclude, our results indicate that adatom engineering may be used to greatly expand the potential applications of 2D tellurene.
碲烯是二维材料家族的新成员，其存在最近已通过第一性原理计算和实验工作得到证实。碲烯也是科学家预测的第一种二维第VI族单元素材料，对其基本性质的研究仍处于起步阶段。在本研究中，我们基于密度泛函理论使用第一性原理计算来研究19种典型吸附原子（锂、钠、钾、钙、铁、钴、镍、铜、锌、银、金、钯、铂、硼、氮、氧、硅、氯和铝）以及5种典型气体分子（氢、氧、羟基、一氧化氮和氨）在α相和β相碲烯片上的吸附情况。我们的计算表明，大多数吸附原子以较大的吸附能化学吸附在碲烯片上。此外，观察到一些吸附原子会引起明显的结构变形甚至局部重构。我们报告称，吸附原子会诱导出多种电子态，这意味着可以通过吸附原子来设计不同的电子结构。事实上，通过在碲烯片上掺杂吸附原子可以获得n型掺杂、p型掺杂、半金属和自旋无隙半导体特性。我们的计算还表明，这5种气体分子均物理吸附在碲烯片上，未观察到分裂行为。因此，这5种气体分子的吸附对碲烯的电子性质影响较弱。总之，我们的结果表明，吸附原子工程可用于大幅扩展二维碲烯的潜在应用。
