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近期文章
Co6Se8(PEt3)6 superatoms as tunable chemical dopants for two-dimensional semiconductors(Co6Se8(PEt3)6超原子体作为二维半导体的可调化学掺杂物)
发布时间:2018-08-13

Co6Se8(PEt3)6 superatoms as tunable chemical dopants for two-dimensional semiconductors(Co6Se8(PEt3)6超原子体作为二维半导体的可调化学掺杂物) 
Arthur C. Reber & Shiv N. Khanna
npj Computational Materials 4:33 (2018)
doi:s41524-018-0092-9
Published online:13 july 2018
Abstract| Full Text | PDF OPEN

摘要:半导体的电子、光电子和其他功能粒子均由载流子的性质和密度以及费米能量的位置来决定。设计好这些参数的调控策略是精确调控半导体性质的关键。我们提出超级原子体上的配体交换策略,以改变这些性质。本研究设想用掺杂硫族金属元素化物Co6Se8(PEt3)6团簇作为配体的WSe2表面,来证明这一策略的有效性。超原子体是根据价量子态划分的,很容易提供多个电子。我们发现,与PEt3配体相比,WSe2支持物与Co6Se8团簇结合得更强,因此WSe2支持物和膦配体之间的配体交换在能量上是可行的。将硫族金属元素化物超级原子体用作供体,可以将WSe2膜由p-型半导体转变成n-型半导体。我们的理论研究结果证实了新近的实验,即支持Co6Se8(PEt3)6的WSe2薄膜确实经历了从p-型到n-型的转变。本研究进一步表明,用CO配体取代PEt3配体,可以调控表面和沉积物质的电子特性   

Abstract:Electronic, optoelectronic, and other functionalities of semiconductors are controlled by the nature and density of carriers, and the location of the Fermi energy. Developing strategies to tune these parameters holds the key to precise control over semiconductors properties.We propose that ligand exchange on superatoms can offer a systematic strategy to vary these properties.We demonstrate this by considering a WSe2surface doped with ligated metal chalcogenide Co6Se8(PEt3)6 clusters.These superatoms are characterized by valence quantum states that can readily donate multiple electrons.We find that the WSe2 support binds more strongly to the Co6Se8 cluster than the PEt3 ligand, so ligand exchange between the phosphine ligand and the WSe2 support is energetically favorable.The metal chalcogenide superatoms serves as a donor that may transform the WSe2 p-type film into an n-type semiconductor.The theoretical findings complement recent experiments where WSe2 films with supported Co6Se8(PEt3)6 are indeed found to undergo a change in behavior from p- to n-type. We further show that by replacing the PEt3 ligands by CO ligands, one can control the electronic character of the surface and deposited species. 

Editorial Summary

Chemical doping: metal chalcogenide superatoms donate electrons to WSe2(化学掺杂:硫族金属元素化物超级原子体向WSe2提供电子) 

该研究证明了Co6Se8(PEt3)6超原子体可以作为原子级薄膜半导体的可调掺杂物。弗吉尼亚联邦大学的Shiv Khanna教授等,对所选的超原子团簇和二维半导体表面之间的电荷转移机制,进行了理论研究。通过在广义梯度逼近算法中应用色散校正密度泛函理论(DFT)和涉及范德华相互作用的DFT-D2函数计算发现,Co6Se8(PEt3)6超原子体能够向WSe2提供多个电子,从而改变其电学性能从p-型半导体转变为n-型半导体。通过用CO配体选择性地取代PEt3配体,也可以在宽泛范围内调节掺杂系统的费米能量。这些预测将有益于设计二维材料的有效掺杂策略。

Co6Se8(PEt3)6superatoms may act as tunable chemical dopants for atomically thin semiconductors. A team led by Shiv Khanna at Virginia Commonwealth University performed a theoretical investigation of the mechanisms governing charge transfer between selected superatomic clusters and the surface of a two-dimensional semiconductor.By using dispersion corrected density functional theory within the generalized gradient approximation, and the DFT-D2 functional to account for van der Waals interactions, it was found that Co6Se8(PEt3)6 superatoms are able to donate multiple electrons to WSe2, thereby changing its electronic behaviour from p-type to n-type semiconductor.The Fermi energy of the doped system could also be tuned over a broad range by selectively replacing the PEt3ligands by CO ligands.These predictions are valuable for the development of effective strategies for doping of two-dimensional materials..

 

 
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