超掺硒硅中绝缘体-金属转变的观察与起源
Insulator-to-Metal Transition in Selenium-Hyperdoped Silicon: Observation and Origin
摘要：
超掺杂已经成为设计具有独特光学和电子特性的半导体的一种有前途的方法，尽管这些特性目前缺乏明确的微观解释。结合计算和实验证据，我们探讨了超掺Se硅中亚带隙光吸收和金属性的起源。我们发现，子带隙吸收来自直接缺陷到导带跃迁，而不是自由载流子吸收。密度泛函理论预测的硒诱导的绝缘体到金属的转变产生的合并的缺陷和导带，在一个非常符合实验的浓度。量子蒙特卡罗计算证实了临界浓度，表明相关性是重要的，准确地描述过渡，并建议这是一个经典的杂质驱动的莫特转变。
英文摘要：
Hyperdoping has emerged as a promising method for designing semiconductors with unique optical and electronic properties, although such properties currently lack a clear microscopic explanation. Combining computational and experimental evidence, we probe the origin of sub-band gap optical absorption and metallicity in Se-hyperdoped Si. We show that sub-band gap absorption arises from direct defect-to-conduction band transitions rather than free carrier absorption. Density functional theory predicts the Se-induced insulator-to-metal transition arises from merging of defect and conduction bands, at a concentration in excellent agreement with experiment. Quantum Monte Carlo calculations confirm the critical concentration, demonstrate that correlation is important to describing the transition accurately, and suggest that it is a classic impurity-driven Mott transition.
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