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Register a new userIntrinsic piezoelectric ferromagnetism with large out-of-plane piezoelectric response in Janus monolayer $mathrm{CrBr_{1.5}I_{1.5}}$
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A two-dimensional (2D) material system with both piezoelectricity and ferromagnetic (FM) order, referred to as a 2D piezoelectric ferromagnetism (PFM), may open up unprecedented opportunities for intriguing physics. Inspired by experimentally synthesized Janus monolayer MoSSe from $mathrm{MoS_2}$, in this work, the Janus monolayer $mathrm{CrBr_{1.5}I_{1.5}}$ with dynamic, mechanical and thermal stabilities is predicted, which is constructed from synthesized ferromagnetic $mathrm{CrI_3}$ monolayer by replacing the top I atomic layer with Br atoms. Calculated results show that monolayer $mathrm{CrBr_{1.5}I_{1.5}}$ is an intrinsic FM half semiconductor with valence and conduction bands being fully spin-polarized in the same spin direction. Furthermore, monolayer $mathrm{CrBr_{1.5}I_{1.5}}$ possesses a sizable magnetic anisotropy energy (MAE). By symmetry analysis, it is found that both in-plane and out-of-plane piezoelectric polarizations can be induced by a uniaxial strain in the basal plane. The calculated in-plane $d_{22}$ value of 0.557 pm/V is small. However, more excitingly, the out-of-plane $d_{31}$ is as high as 1.138 pm/V, which is obviously higher compared with ones of other 2D known materials. The strong out of-plane piezoelectricity is highly desirable for ultrathin piezoelectric devices. Moreover, strain engineering is used to tune piezoelectricity of monolayer $mathrm{CrBr_{1.5}I_{1.5}}$. It is found that compressive strain can improve the $d_{22}$, and tensile strain can enhance the $d_{31}$. A FM order to antiferromagnetic (AFM) order phase transition can be induced by compressive strain, and the critical point is about 0.95 strain. That is to say that a 2D piezoelectric antiferromagnetism (PAFM) can be achieved by compressive strain, and the corresponding $d_{22}$ and $d_{31}$ are 0.677 pm/V and 0.999 pm/V at 0.94 strain, respectively.
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The realization of multifunctional two-dimensional (2D) materials is fundamentally intriguing, such as combination of piezoelectricity with topological insulating phase or ferromagnetism. In this work, a Janus monolayer $mathrm{SrAlGaSe_4}$ is built from 2D $mathrm{MA_2Z_4}$ family with dynamic, mechanical and thermal stabilities, which is piezoelectric due to lacking inversion symmetry. The unstrained $mathrm{SrAlGaSe_4}$ monolayer is a narrow gap normal insulator (NI) with spin orbital coupling (SOC). However, the NI to topological insulator (TI) phase transition can be induced by the biaxial strain, and a piezoelectric quantum spin Hall insulator (PQSHI) can be achieved. More excitingly, the phase transformation point is only about 1.01 tensile strain, and nontrivial band topology can hold until considered 1.16 tensile strain. Moreover, a Rashba spin splitting in the conduction bands can exit in PQSHI due to the absence of a horizontal mirror symmetry and the presence of SOC. For monolayer $mathrm{SrAlGaSe_4}$, both in-plane and much weak out-of-plane piezoelectric polarizations can be induced with a uniaxial strain applied. The calculated piezoelectric strain coefficients $d_{11}$ and $d_{31}$ of monolayer $mathrm{SrAlGaSe_4}$ are -1.865 pm/V and -0.068 pm/V at 1.06 tensile strain as a representative TI. In fact, many PQSHIs can be realized from 2D $mathrm{MA_2Z_4}$ family. To confirm that, similar to $mathrm{SrAlGaSe_4}$, the coexistence of piezoelectricity and topological orders can be realized by strain (about 1.04 tensile strain) in the $mathrm{CaAlGaSe_4}$ monolayer. Our works suggest that Janus monolayer $mathrm{SrAlGaSe_4}$ is a pure 2D system for PQSHI, enabling future studies exploring the interplay between piezoelectricity and topological orders, which can lead to novel applications in electronics and spintronics.
A two-dimensional (2D) material with piezoelectricity, topological and ferromagnetic (FM) orders, namely 2D piezoelectric quantum anomalous hall insulator (PQAHI), may open new opportunities to realize novel physics and applications. Here, by first-principles calculations, a family of 2D Janus monolayer $mathrm{Fe_2IX}$ (X=Cl and Br) with dynamic, mechanical and thermal stabilities is predict to be room-temperature PQAHI. At the absence of spin-orbit coupling (SOC), monolayer $mathrm{Fe_2IX}$ (X=Cl and Br) is a half Dirac semimetal state. When the SOC is included, these monolayers become quantum anomalous hall (QAH) states with sizable gaps (more than two hundred meV) and two chiral edge modes (Chern number C=2). It is also found that monolayer $mathrm{Fe_2IX}$ (X=Cl and Br) possesses robust QAH states against biaxial strain. By symmetry analysis, it is found that only out-of-plane piezoelectric response can be induced by a uniaxial strain in the basal plane. The calculated out-of-plane $d_{31}$ of $mathrm{Fe_2ICl}$ ($mathrm{Fe_2IBr}$) is 0.467 pm/V (0.384 pm/V), which is higher than or comparable with ones of other 2D known materials. Meanwhile, using Monte Carlo (MC) simulations, the Curie temperature $T_C$ is estimated to be 429/403 K for monolayer $mathrm{Fe_2ICl}$/$mathrm{Fe_2IBr}$ at FM ground state, which is above room temperature. Finally, the interplay of electronic correlations with nontrivial band topology is studied to confirm the robustness of QAH state. The combination of piezoelectricity, topological and FM orders makes monolayer $mathrm{Fe_2IX}$ (X=Cl and Br) become a potential platform for multi-functional spintronic applications with large gap and high $T_C$. Our works provide possibility to use the piezotronic effect to control QAH effects, and can stimulate further experimental works.
Graphite-like carbon nitride (g-$mathrm{C_3N_4}$) is considered as a promising candidate for energy materials. In this work, the biaxial strain (-4%-4%) effects on piezoelectric properties of g-$mathrm{C_3N_4}$ monolayer are studied by density functional theory (DFT). It is found that the increasing strain can reduce the elastic coefficient $C_{11}$-$C_{12}$, and increases piezoelectric stress coefficient $e_{11}$, which lead to the enhanced piezoelectric strain coefficient $d_{11}$. Compared to unstrained one, strain of 4% can raise the $d_{11}$ by about 330%. From -4% to 4%, strain can induce the improved ionic contribution to $e_{11}$ of g-$mathrm{C_3N_4}$, and almost unchanged electronic contribution, which is different from $mathrm{MoS_2}$ monolayer (the enhanced electronic contribution and reduced ionic contribution). To prohibit current leakage, a piezoelectric material should be a semiconductor, and g-$mathrm{C_3N_4}$ monolayer is always a semiconductor in considered strain range. Calculated results show that the gap increases from compressive strain to tensile one. At 4% strain, the first and second valence bands cross, which has important effect on transition dipole moment (TDM). Our works provide a strategy to achieve enhanced piezoelectric effect of g-$mathrm{C_3N_4}$ monolayer, which gives a useful guidence for developing efficient energy conversion devices.
The bulk piezoelectric response, as measured by the piezoelectric modulus tensor (textbf{d}), is determined by a combination of charge redistribution due to strain and the amount of strain produced by the application of stress (stiffness). Motivated by the notion that less stiff materials could exhibit large piezoelectric responses, herein we investigate the piezoelectric modulus of van der Waals-bonded quasi-2D ionic compounds using first-principles calculations. From a pool of 869 known binary and ternary quasi-2D materials, we have identified 135 non-centrosymmetric crystals of which 48 systems are found to have textbf{d} components larger than the longitudinal piezoelectric modulus of AlN (a common piezoelectric for resonators), and three systems with the response greater than that of PbTiO$_3$, which is among the materials with largest known piezoelectric modulus. None of the identified materials have previously been considered for piezoelectric applications. Furthermore, we find that large textbf{d} components always couple to the deformations (shearing or axial) of van der Waals gaps between the layers and are indeed enabled by the weak intra-layer interactions.
We provide a detailed insight into piezoelectric energy generation from arrays of polymer nanofibers. For sake of comparison, we firstly measure individual poly(vinylidenefluoride-co-trifluoroethylene) (P(VDF-TrFe)) fibers at well-defined levels of compressive stress. Under an applied load of 2 mN, single nanostructures generate a voltage of 0.45 mV. We show that under the same load conditions, fibers in dense arrays exhibit a voltage output higher by about two orders of magnitude. Numerical modelling studies demonstrate that the enhancement of the piezoelectric response is a general phenomenon associated to the electromechanical interaction among adjacent fibers, namely a cooperative effect depending on specific geometrical parameters. This establishes new design rules for next piezoelectric nano-generators and sensors.
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