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Optical excitations of boron and phosphorous doped silicon nanoparticles: a computational study
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2019-01-22 , DOI: 10.1016/j.cplett.2019.01.019
Junais Habeeb Mokkath

Discovery of tunable localized surface plasmon resonances (LSPRs) in boron (B) and phosphorous (P) doped silicon (Si) nanocrystals has opened exciting possibilities for Si-based plasmonics. Here, using computationally efficient time-dependent density-functional theory calculations, we investigate the optical response modulations of B- and P-doped Si NPs as a function of dopant locations (incorporated in the bulk, sub-surface, and surface regions) and nanoparticle size. More specifically, we show that the optical features of doped Si NPs are critically depend on the location of the dopant atom and a maximal spectral intensity enhancement can be achieved via surface doping. We believe that our theoretical findings would help in the emerging field of doped Si-based plasmonics.



中文翻译:

硼和磷掺杂的硅纳米粒子的光激发:计算研究

在硼(B)和磷(P)掺杂的硅(Si)纳米晶体中发现可调谐的局部表面等离子体激元共振(LSPR),为基于Si的等离子体激元打开了令人兴奋的可能性。在这里,我们使用计算效率高的时变密度泛函理论计算方法,研究了B和P掺杂的Si NPs的光响应调制与掺杂剂位置(掺入体,亚表面和表面区域)的关系,并纳米粒子的大小。更具体地说,我们表明,掺杂的Si NP的光学特性主要取决于掺杂原子的位置,并且可以通过表面掺杂实现最大的光谱强度增强。我们相信,我们的理论发现将有助于掺杂Si基等离激元的新兴领域。

更新日期:2019-01-23
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