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Time-Dependent Density-Functional Theory and Excitons in Bulk and Two-Dimensional Semiconductors

机译:体积和二维半导体中随时间变化的密度泛函理论和激子

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In this work, we summarize the recent progress made in constructing time-dependent density-functional theory (TDDFT) exchange-correlation (XC) kernels capable to describe excitonic effects in semiconductors and apply these kernels in two important cases: a “classic” bulk semiconductor, GaAs, with weakly-bound excitons and a novel two-dimensional material, MoS 2 , with very strongly-bound excitonic states. Namely, after a brief review of the standard many-body semiconductor Bloch and Bethe-Salpether equation (SBE and BSE) and a combined TDDFT+BSE approaches, we proceed with details of the proposed pure TDDFT XC kernels for excitons. We analyze the reasons for successes and failures of these kernels in describing the excitons in bulk GaAs and monolayer MoS 2 , and conclude with a discussion of possible alternative kernels capable of accurately describing the bound electron-hole states in both bulk and two-dimensional materials.
机译:在这项工作中,我们总结了构造依赖于时间的密度泛函理论(TDDFT)交换相关(XC)内核的最新进展,该内核能够描述半导体中的激子效应,并在两种重要情况下应用这些内核:“经典”本体半导体,砷化镓,具有弱结合的激子和新颖的二维材料,二硫化钼,具有非常强的结合的激子态。即,在简要回顾了标准多体半导体Bloch和Bethe-Salpether方程(SBE和BSE)以及组合的TDDFT + BSE方法之后,我们继续介绍拟议的用于激子的纯TDDFT XC核的细节。我们在描述块状GaAs和单层MoS 2中的激子时分析了这些核成功或失败的原因,最后讨论了能够准确描述块状和二维材料中束缚的电子-空穴态的可能替代核。 。

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