Silicon nanocrystals (Si NCs) are attractive candidates for biomarkers in medical imaging. Building on recent work [McVey et al., J. Chem. Phys. Lett., 2015, 6/9, 1573; McVey et al., Nanoscale, 2018, 15600], we focus on interstitial (i-) doping of Si NCs by transition metals (TMs), and investigate the optoelectronic structure with Zn as example. Carrying out extensive ground and excited state calculations using density functional theory (DFT), we provide insight into the interdependencies of parameters which define photoluminescence (PL) properties as per TM element, their position, and their density within Si NCs of realistic size. For i-Zn in Si NCs, we predict a very high radiation efficiency with a wavelength located well above the range of auto-luminescence originating from human tissue and blood. We derive general guidelines for i-TM doping of Si NCs to arrive at a desired emission wavelength with maximum radiation efficiency. Moving on from this general description, we reveal the concept of using the plasmonic resonance of i-TM dopants in the microwave (μW) spectrum to trigger selective thermal apoptosis of tagged cells in vivo after cell marking, paving the way towards a theragnostics tool with minimum side effects.

中文翻译：

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过渡金属在硅纳米晶体中作为间隙发光体以调节光致发光特性的设计指南：锌为生物相容性实例。

硅纳米晶体（Si NCs）是医学成像中生物标志物的有吸引力的候选物。以最近的工作为基础[McVey等。，J。化学式 物理 来吧 ，2015，6 /9，1573; McVey等。，纳米级，2018，15600]，我们重点研究过渡金属（TM）对Si NC的间隙掺杂（i-），并以Zn为例研究光电结构。我们使用密度泛函理论（DFT）进行了广泛的基态和激发态计算，我们深入了解了定义TM元素的光致发光（PL）特性的参数之间的相互依赖关系，它们的位置以及它们在实际尺寸的Si NC中的密度。对于Si NC中的i-Zn，我们预测其波长远高于源自人体组织和血液的自发光范围时的辐射效率非常高。我们推导了i-TM掺杂Si NC的通用指南，以达到具有最大辐射效率的所需发射波长。从此一般描述继续，细胞标记后可在体内进行研究，从而为治疗疗法工具铺平道路，将副作用降至最低。