Shijie Xie

Bio: Shijie Xie is an academic researcher from Shandong University. The author has contributed to research in topics: Polaron & Spin polarization. The author has an hindex of 20, co-authored 135 publications receiving 1358 citations.

A possible anthracene-based optical molecular switch driven by a reversible photodimerization reaction

Abstract: By applying nonequilibrium Green’s function formalism combined with first-principles density functional theory, we investigate the electronic transport properties of an anthracene-based optical molecular switch. The molecules that comprise the switch can convert between the monomer and dimer forms upon photoexcitation, and two forms can keep stable over a wider temperature range. The transmission spectra of two forms are remarkably distinctive. Theoretical results show that the current through the monomer form is significantly larger than that through the dimer form, which suggests that this system has attractive potential application in future molecular switch technology.

Effect of the electric field mode on the dynamic process of a polaron

Abstract: Transport process of a charged polaron under a linearly increasing electric field in conjugated polymers is investigated by using a nonadiabatic evolution method. It is found that the behavior of a polaron depends not only upon the strength of the field but also upon the mode of the application of the field. A polaron can conserve even under a strong field if the field is applied slowly. The result is compared with that of the adiabatic approximation and it is obtained that the nonadiabatic critical time is much larger than the adiabatic value. Dependence of the applying mode of the external electric field on the polaron dissociation and the transition of its velocity from the subsonic to supersonic value are further described.

Chiral-induced spin selectivity: A polaron transport model

Abstract: Weak hyperfine interactions and spin-orbit coupling (SOC) in organic materials result in long spin lifetimes, which is very promising for spintronics. On the other hand, they also make it challenging to achieve spin polarization, which is of crucial importance for spintronics devices. To overcome this obstacle, we have proposed a physical model for spin-polarized electron transport through a chiral molecule based on the chiral-induced spin selectivity. Because the transport in the chiral molecule is not an isolated one, but rather an electron coupled to its surrounding lattice distortions, namely, a spatial localized polaron, an indispensable polaron effect is incorporated in our model. We show that the polaron transport through the chiral molecule exhibits a spin-momentum-locked feature. Interestingly, no matter what their initial spin state is, all of the polarons could transmit through the molecule with their spins being aligned to the same orientation due to the effective ``inverse Faraday effect.'' The coexistence of the electron-lattice coupling and SOC results in the spin and lattice being coupled, which leads to a strongly enhanced spin coherence and then a very high spin polarization of $70%$. In addition, the effects of the helix pitch, polaron size, and drift velocity on spin polarization are also discussed. Our results open the possibility of using chiral molecules in spintronics applications and offer a paradigm for information processing and transmission.

Realization of Lieb lattice in covalent-organic frameworks with tunable topology and magnetism.

Abstract: Lieb lattice has been predicted to host various exotic electronic properties due to its unusual Dirac-flat band structure. However, the realization of a Lieb lattice in a real material is still unachievable. Based on tight-binding modeling, we find that the lattice distortion can significantly determine the electronic and topological properties of a Lieb lattice. Importantly, based on first-principles calculations, we predict that the two existing covalent organic frameworks (COFs), i.e., sp2C-COF and sp2N-COF, are actually the first two material realizations of organic-ligand-based Lieb lattice. Interestingly, the sp2C-COF can experience the phase transitions from a paramagnetic state to a ferromagnetic one and then to a Neel antiferromagnetic one, as the carrier doping concentration increases. Our findings not only confirm the first material realization of Lieb lattice in COFs, but also offer a possible way to achieve tunable topology and magnetism in organic lattices. Although artificial Lieb lattices have been recently synthesized, the realization of a Lieb lattice in a real material is still challenging. Here the authors use tight-binding and first principle calculations to predict tunable topology and magnetism in recently discovered two-dimensional covalent-organic frameworks.

Spiropyran-based dynamic materials

Abstract: In the past few years, spiropyran has emerged as the molecule-of-choice for the construction of novel dynamic materials. This unique molecular switch undergoes structural isomerisation in response to a variety of orthogonal stimuli, e.g. light, temperature, metal ions, redox potential, and mechanical stress. Incorporation of this switch onto macromolecular supports or inorganic scaffolds allows for the creation of robust dynamic materials. This review discusses the synthesis, switching conditions, and use of dynamic materials in which spiropyran has been attached to the surfaces of polymers, biomacromolecules, inorganic nanoparticles, as well as solid surfaces. The resulting materials show fascinating properties whereby the state of the switch intimately affects a multitude of useful properties of the support. The utility of the spiropyran switch will undoubtedly endow these materials with far-reaching applications in the near future.

Recent progress of molecular organic electroluminescent materials and devices

Abstract: Electroluminescent devices based on organic materials are of considerable interest owing to their attractive characteristics and potential applications to flat panel displays. After a brief overview of the device construction and operating principles, a review is presented on recent progress in organic electroluminescent materials and devices. Small molecular materials are described with emphasis on their material issues pertaining to charge transport, color, and luminance efficiencies. The chemical nature of electrode/organic interfaces and its impact on device performance are then discussed. Particular attention is paid to recent advances in interface engineering that is of paramount importance to modify the chemical and electronic structure of the interface. The topics in this report also include recent development on the enhancement of electron transport capability in organic materials by doping and the increase in luminance efficiency by utilizing electrophosphorescent materials. Of particular interest for the subject of this review are device reliability and its relationship with material characteristics and interface structures. Important issues relating to display fabrication and the status of display development are briefly addressed as well.

Organic Optoelectronic Materials: Mechanisms and Applications

Abstract: Organic (opto)electronic materials have received considerable attention due to their applications in thin-film-transistors, light-emitting diodes, solar cells, sensors, photorefractive devices, and many others. The technological promises include low cost of these materials and the possibility of their room-temperature deposition from solution on large-area and/or flexible substrates. The article reviews the current understanding of the physical mechanisms that determine the (opto)electronic properties of high-performance organic materials. The focus of the review is on photoinduced processes and on electronic properties important for optoelectronic applications relying on charge carrier photogeneration. Additionally, it highlights the capabilities of various experimental techniques for characterization of these materials, summarizes top-of-the-line device performance, and outlines recent trends in the further development of the field. The properties of materials based both on small molecules and on conjug...

Spin routes in organic semiconductors

Abstract: Organic semiconductors are characterized by a very low spin–orbit interaction, which, together with their chemical flexibility and relatively low production costs, makes them an ideal materials system for spintronics applications. The first experiments on spin injection and transport occurred only a few years ago, and since then considerable progress has been made in improving performance as well as in understanding the mechanisms affecting spin-related phenomena. Nevertheless, several challenges remain in both device performance and fundamental understanding before organic semiconductors can compete with inorganic semiconductors or metals in the development of realistic spintronics applications. In this article we summarize the main experimental results and their connections with devices such as light-emitting diodes and electronic memory devices, and we outline the scientific and technological issues that make organic spintronics a young but exciting field.

The Effect of Nanotube Waviness and Agglomeration on the Elastic Property of Carbon Nanotube-Reinforced Composites

Abstract: Owing to their superior mechanical and physical properties, carbon nanotubes seem to hold a great promise as an ideal reinforcing material for composites of high-strength and low-density. In most of the experimental results up to date, however, only modest improvements in the strength and stiffness have been achieved by incorporating carbon nanotubes in polymers. In the present paper, the stiffening effect of carbon nanotubes is quantitatively investigated by micromechanics methods. Especially, the effects of the extensively observed waviness and agglomeration of carbon nanotubes are examined theoretically. The Mori-Tanaka effective-field method is first employed to calculate the effective elastic moduli of composites with aligned or randomly oriented straight nanotubes. Then, a novel micromechanics model is developed to consider the waviness or curviness effect of nanotubes, which are assumed to have a helical shape. Finally, the influence of nanotube agglomeration on the effective stiffness is analyzed. Analytical expressions are derived for the effective elastic stiffness of carbon nanotube-reinforced composites with the effects of waviness and agglomeration. It is found that these two mechanisms may reduce the stiffening effect of nanotubes significantly. The present study not only provides the relationship between the effective properties and the morphology of carbon nanotubereinforced composites, but also may be useful for improving and tailoring the mechanical properties of nanotube composites. @DOI: 10.1115/1.1751182#