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arXiv 1402.4041cond-mat.mes-hall
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含时密度矩阵泛函理论在三电子激发中的应用:单层MoS2

Time-dependent density-matrix functional theory for trion excitations: application to monolayer MoS2

Alfredo Ramirez-Torres, Volodymyr Turkowski, Talat S. Rahman

摘要:

我们研究了单层MoS 2中可能的光激发束缚态:激子和trions。为此,我们制定和应用广义的含时密度矩阵泛函方法的束缚态的多重激发。该方法被用于三种不同类型的交换相关(XC)核的情况下:1)两个本地内核:一个唯象接触和绝热局域密度近似(ALDA)(X和XC); 2)梯度校正的X内核:GEA,PW 91和PBE;和3)两个远程(LR)内核:一个唯象(库仑)和斯莱特内核。在激子的情况下,我们发现LDA和它的梯度校正的内核导致太弱的结合能与实验数据相比,而LR内核能够重现实验结果。类似地,在LR情况下(以及在局部核的情况下),可以通过考虑屏蔽效应来获得trion结合能的实验值。我们的研究结果表明,类似的激子,LR结构的XC内核是必要的,以描述三子束缚态。我们的计算第一次证实理论上与时间相关的密度泛函理论的方法,在协议与实验数据的激子和trion的结合能是数百(激子)和十分之一(trions)meVs的顺序,这可以用于在室温下的不同的技术应用。该方法可以直接扩展到具有大量束缚电子和空穴(包括双激子)的系统的束缚态和非平衡响应的情况。

英文摘要:

We study possible optically excited bound states in monolayer MoS2: excitons and trions. For this purpose we formulate and apply a generalized time-dependent density-matrix functional approach for bound states of multiple excitations. The approach was used in the cases of three different types of the exchange-correlation (XC) kernel: 1) two local kernels: a phenomenological contact and the adiabatic local-density approximation (ALDA) (X and XC); 2) gradient-corrected X kernels: GEA, PW91 and PBE; and 3) two long-range (LR) kernels: a phenomenological (Coulomb) and Slater kernels. In the case of exciton, we find that LDA and its gradient-corrected kernels lead to too weak binding energy comparing to the experimental data, while the LR kernels are capable to reproduce the experimental results. Similarly, in the LR case (as well as in the case of local kernel), one can obtain the experimental value of the trion binding energy by taking into account the screening effects. Our results suggest that similar to the excitons, the LR structure of the XC kernel is necessary to describe the trion bound states. Our calculations for the first time confirm theoretically with time-dependent density-functional theory approach that in agreement with experimental data the exciton and trion binding energies are of order of hundreds (excitons) and tenth (trions) meVs, which can be used in different technological applications at the room temperature regime. The approach can be straightforwardly extended on the case of bound states and nonequilibrium response of systems with larger number of bound electrons and holes, including biexcitons.

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