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Register a new userQuasi-one-dimensional ferroelectricity and piezoelectricity in WO$X_4$ halogens
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A series of oxytetrahalides WO$X_4$ ($X$: a halogen element) that form quasi-one-dimensional chains is investigated using first-principles calculations. The crystal structures, electronic structures, as well as ferroelectric and piezoelectric properties are discussed in detail. Group theory analysis shows that the ferroelectricity in this family originates from an unstable polar phonon mode $Gamma_1^-$ induced by the Ws $d^0$ orbital configuration. Their polarization magnitudes are found to be comparable to widely used ferroelectric perovskites. Because of its quasi-one-dimensional characteristics, the inter-chain domain wall energy density is low, leading to loosely-coupled ferroelectric chains. This is potentially beneficial for high density ferroelectric memories: we estimate that the upper-limit of memory density in these compounds could reach hundreds of terabytes per square inch.
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Tungstates $A$WO$_4$ with the wolframite structure characterized by the $A$O$_6$ octahedral zigzag chains along the $c$-axis, can be magnetic if $A$=Mn, Fe, Co, Cu, Ni. Among them, MnWO$_4$ is a unique member with a cycloid Mn$^{2+}$ spin order developed at low temperature, leading to an interesting type-II multiferroic behavior. However, so far no other multiferroic material in the tungstate family has been found. In this work, we present the synthesis and the systematic study of the double tungstate LiFe(WO$_4$)$_2$. Experimental characterizations including structural, thermodynamic, magnetic, neutron powder diffraction, and pyroelectric measurements, unambiguously confirm that LiFe(WO$_4$)$_2$ is the secondly found multiferroic system in the tungstate family. The cycloidal magnetism driven ferroelectricity is also verified by density functional theory calculations. Although here the magnetic couplings between Fe ions are indirect, namely via the so-called super-super-exchanges, the temperatures of magnetic and ferroelectric transitions are surprisingly much higher than those of MnWO$_4$.
In this study, we investigate the underlying mechanisms of the negative piezoelectricity in low--dimensional materials by carrying out first--principles calculations. Two--dimensional ferroelectric CuInP$_2$S$_6$ is analyzed in detail as a typical example, but the theory can be applied to all other low--dimensional piezoelectrics. Similar to three--dimensional piezoelectrics with negative piezoelectric responses, the anomalous negative piezoelectricity in CuInP$_2$S$_6$ results from its negative clamped--ion term, which cannot be compensated by the positive internal strain part. Here, we propose a more general rule that having a negative clamped--ion term should be universal among piezoelectric materials, which is attributed to the lag of Wannier center effect. The internal--strain term, which is the change in polarization due to structural relaxation in response to strain, is mostly determined by the spatial structure and chemical bonding of the material. In a low--dimensional piezoelectric material as CuInP$_2$S$_6$, the internal--strain term is approximately zero. This is because the internal structure of the molecular layers, which are bonded by the weak van der Waals interaction, responds little to the strain. As a result, the magnitude of the dipole, which depends strongly on the dimension and structure of the molecular layer, also has a small response with respect to strain. An equation bridging the internal strain responses in low--dimensional and three--dimensional piezoelectrics is also derived to analytically express this point. This work aims to deepen our understanding about this anomalous piezoelectric effect, especially in low--dimensional materials, and provide strategies for discovering materials with novel electromechanical properties.
We investigate the possibility of trapping quasi-particles possessing spin degree of freedom in hybrid structures. The hybrid system we are considering here is composed of a semi-magnetic quantum well placed a few nanometers below a ferromagnetic micromagnet. We are interested in two different micromagnet shapes: cylindrical (micro-disk) and rectangular geometry. We show that in the case of a micro-disk, the spin object is localized in all three directions and therefore zero-dimensional states are created, and in the case of an elongated rectangular micromagnet, the quasi-particles can move freely in one direction, hence one-dimensional states are formed. After calculating profiles of the magnetic field produced by the micromagnets, we analyze in detail the possible light absorption spectrum for different micromagnet thicknesses, and different distances between the micromagnet and the semimagnetic quantum well. We find that the discrete spectrum of the localized states can be detected via spatially-resolved low temperature optical measurement.
Anisotropic photonic materials with linear dichroism are crucial components in many sensing, imaging and communication applications. Such materials play an important role as polarizers, filters and wave-plates in photonic devices and circuits. Conventional crystalline materials with optical anisotropy typically show unidirectional linear dichroism over a broad wavelength range. The linear dichroism conversion phenomenon has not been observed in crystalline materials. Here, we report the investigation of the unique linear dichroism conversion phenomenon in quasi-one-dimensional (quasi-1D) hexagonal perovskite chalcogenide BaTiS3. The material shows record level of optical anisotropy within the visible wavelength range. In contrast to conventional anisotropic optical materials, the linear dichroism polarity in BaTiS3 makes an orthogonal change at an optical wavelength corresponding to the photon energy of 1.78 eV. First principle calculations reveal that this anomalous linear dichroism conversion behavior originates from different selection rules of the optical transitions from the parallel bands in the BaTiS3 material. Wavelength dependent polarized Raman spectroscopy further confirms this phenomenon. Such material with linear dichroism conversion property can facilitate new ability to control and sense the energy and polarization of light, and lead to novel photonic devices such as polarization-wavelength selective detectors and lasers for multispectral imaging, sensing and optical communication applications.
The anisotropic nature of the new two-dimensional (2D) material phosphorene, in contrast to other 2D materials such as graphene and transition metal dichalcogenide (TMD) semiconductors, allows excitons to be confined in a quasi-one-dimensional (1D) space predicted in theory, leading to remarkable phenomena arising from the reduced dimensionality and screening. Here, we report a trion (charged exciton) binding energy of 190 meV in few-layer phosphorene at room temperature, which is nearly one to two orders of magnitude larger than those in 2D TMD semiconductors (20-30 meV) and quasi-2D quantum wells (1-5 meV). Such a large binding energy has only been observed in truly 1D materials such as carbon nanotubes, whose optoelectronic applications have been severely hurdled by their intrinsically small optical cross-sections. Phosphorene offers an elegant way to overcome this hurdle by enabling quasi-1D excitonic and trionic behaviors in a large 2D area, allowing optoelectronic integration. We experimentally validated the quasi-1D nature of excitonic and trionic dynamics in phospherene by demonstrating completely linearly polarized light emission from excitons and trions. The implications of the extraordinarily large trion binding energy in a higher-than-one-dimensional material are far-reaching. It provides a room-temperature 2D platform to observe the fundamental many-body interactions in the quasi-1D region. The strong photoluminescence emission in phosphorene has been electrically tuned over a large spectral range at room temperature, which opens a new route for tunable light sources.
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