Molybdenum ditelluride (MoTe), a member of the transition metal dichalcogenides (TMDs), has recently garnered significant attention in the fast growing fields of two-dimensional electronics. However, despite its advantages, the intrinsic properties of MoTe, like the low chemical activity of its basal plane, also resulted in several technological challenges. To overcome these limitations, several methods have been explored, with single atom doping emerging as a particularly promising approach. In this study, we employed density functional theory (DFT) to investigate the influence of single atom impurities on the chemical activity of MoTe. A total of 22 dopants were selected from the p-block of the periodic table, ranging from boron to bismuth. Specifically, we examined the adsorption of oxygen molecules (O) on the doped structures to assess their impact on layer chemical activity. Our findings revealed that doping was energetically favorable for all investigated atoms, and it had a significant effect on surface activity. Notably, doping with dopants from groups 13–15, especially those with low atomic number, results in significant increased adsorption strength, leading to weakening of the molecular bonding in O by up 5.72 eV, hinting at the potential use as catalyst. Additionally, we identified certain molecules, primarily from group 17, with a remarkably high adsorption energy to charge transfer ratio. This leads to excellent sensing characteristics, where the response to adsorption in their carrier concentration is increased 100-fold over the pristine MoTe, while sensor recovery is estimated between 0.01 and 2 s.

中文翻译：

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通过 p 区掺杂增强 MoTe2 单层的表面活性：全面的 DFT 研究

二碲化钼（MoTe）是过渡金属二硫化物（TMD）的一员，最近在快速发展的二维电子领域引起了广泛关注。然而，尽管有其优点，MoTe 的固有特性（例如其基面的低化学活性）也带来了一些技术挑战。为了克服这些限制，人们探索了几种方法，其中单原子掺杂成为一种特别有前途的方法。在本研究中，我们采用密度泛函理论（DFT）来研究单原子杂质对MoTe化学活性的影响。从元素周期表的 p 区总共选择了 22 种掺杂剂，范围从硼到铋。具体来说，我们检查了氧分子 (O) 在掺杂结构上的吸附，以评估它们对层化学活性的影响。我们的研究结果表明，掺杂在能量上对所有研究的原子都是有利的，并且对表面活性有显着影响。值得注意的是，掺杂第 13-15 族的掺杂剂，尤其是低原子序数的掺杂剂，会导致吸附强度显着增加，导致 O 中的分子键减弱高达 5.72 eV，暗示了其作为催化剂的潜在用途。此外，我们还发现某些分子（主要来自第 17 族）具有非常高的吸附能与电荷转移比。这带来了优异的传感特性，其中对载体浓度吸附的响应比原始 MoTe 增加了 100 倍，而传感器恢复估计在 0.01 至 2 秒之间。