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Real-time exciton dynamics with time-dependent density-functional theory

Autor: Sun, Jiuyu, Lee, Cheng-Wei, Kononov, Alina, Schleife, André, Ullrich, Carsten A.

Publikováno v: Phys. Rev. Lett. 127, 077401 (2021)

Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We show how exc

Externí odkaz: http://arxiv.org/abs/2102.01796

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Optical properties of CsCu$_2$X$_3$ (X=Cl, Br and I): A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation

Autor: Sun, Jiuyu, Ullrich, Carsten A.

Publikováno v: Phys. Rev. Materials 4, 095402 (2020)

The cesium copper halides CsCu$_2$X$_3$ (X=Cl, Br and I) are a class of all-inorganic perovskites with interesting and potentially useful optical properties, characterized by distinct excitonic features. We present a computational study of the optica

Externí odkaz: http://arxiv.org/abs/2007.13711

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Two-dimensional Penta-Pt2N4: an ideal material for nanoelectronics

Autor: Liu, Zhao, Wang, Haidi, Sun, Jiuyu, Wang, Z. F., Yang, Jinlong

Since the discovery of graphene, two-dimensional (2D) materials have paved a new routine for designing high-performance nanoelectronic devices. To facilitate the device applications, there are three key requirements for a material: sizeable band gap,

Externí odkaz: http://arxiv.org/abs/1804.07490

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BP_5 Monolayer with Multiferroicity and Negative Poisson's Ratio: A Prediction by Global Optimization Method

Autor: Wang, Haidi, Li, Xingxing, Sun, Jiuyu, Liu, Zhao, Yang, Jinlong

Based on variable components global optimization algorithm, we predict a stable two-dimensional (2D) phase of boron phosphide with 1:5 stoichiometry, i.e. boron pentaphosphide (BP_5) monolayer, which has a lower formation energy than that of the comm

Externí odkaz: http://arxiv.org/abs/1702.05207

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A many-body GW+BSE investigation of electronic and optical properties of C2N

Autor: Sun, Jiuyu, Zhang, Ruiqi, Li, Xingxing, Yang, Jinlong

A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to bulk. Signif

Externí odkaz: http://arxiv.org/abs/1602.03987

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