Ferromagnetic 1H-LaBr2 monolayer: a promising 2D piezoelectric

The discovery of two dimensional (2D) materials that have excellent piezoelectric response along with intrinsic magnetism is promising for nanoscale multifunctional piezoelectric or spintronic devices. Piezoelectricity requires non-centrosymmetric structures with an electric band-gap, whereas magnetism demands broken time-reversal symmetry. Most of the well-known 2D piezoelectric materials – e.g., 1H-MoS2 monolayer – are not magnetic. Being intrinsically magnetic, semiconducting 1H-LaBr2and 1H-VS2 monolayers can combine magnetism and piezoelectricity. We compare piezoelectric properties of 1H-MoS2, 1H-VS2 and 1H-LaBr2 using density functional theory. Our results show that ferromagnetic 1H-LaBr2 2D monolayer displays a larger piezoelectric strain co-efficient (d_{11}= -4.527 pm/V, which is close to d_{11}= 4.104 pm/V of 1H-VS2 monolayer) compared to that of well-known 1H-MoS2 monolayer (d_{11}= 3.706 pm/V), while 1H-MoS2 monolayer has a larger piezoelectric stress co-efficient (e_{11}= 370.675 pC/m) than the 1H-LaBr2 monolayer (e_{11}= -94.175 pC/m, which is also lower than e_{11}= 298.100 pC/m of 1H-VS2 monolayer). These in-plane piezoelectric d_{11} coefficients are quite comparable with piezo-response of bulk wurtzite nitrides – e.g., d_{33} of GaN is about 3.1 pm/V. The large d_{11} for 1H-LaBr2 monolayer originates from the low elastic constants, C_{11}= 30.338 N/m and C_{12} = 9.534 N/m. Interestingly, the sign of the piezoelectric co-coefficients for 1H-LaBr2 monolayer is different to that of the 1H-MoS2 or 1H-VS2 monolayers. The negative sign arises from the negative ionic contribution of e_{11}, which dominates in the 1H-LaBr2 monolayer, whereas the electronic part of e_{11} dominates in 1H-MoS2 and 1H-VS2. Furthermore, we explain the origin of this large ionic contribution of e_{11} for 1H-LaBr2 in terms of the Born effective charges (Z_{11}) and the sensitivity of the atomic positions to the strain (\frac{du}{d\eta}). Surprisingly, we observe a sign reversal in the Z_{11} of Mo and S compared to the nominal oxidation states, which makes both the electronic and ionic parts of e_{11} positive, and results in the high value of e_{11}. Additionally, our interatomic bond analysis using crystal orbital Hamilton populations indicates that the weaker covalent bond in 1H-LaBr2 monolayer is responsible for large \frac{du}{d\eta} and elastic softening (lower elastic constants).

Effect of Point Defects on Electronic Structure of Monolayer GeS

Using density functional theory calculations, atomic and electronic structure of defects in monolayer GeS were investigated by focusing on the effects of vacancies and substitutional atoms. We chose group IV or chalcogen elements as substitutional ones, which substitute for Ge or S in GeS. It was found that the bandgap of GeS with substitutional atoms is close to that of pristine GeS, while the bandgap of GeS with Ge or S vacancies was smaller than that of pristine GeS. In terms of formation energy, monolayer GeS with Ge vacancies is more stable than that with S vacancies, and notably GeS with Ge substituted with Sn is most favorable within the range of chemical potential considered. Defects affect the piezoelectric properties depending on vacancies or substitutional atoms. Especially, GeS with substitutional atoms has almost the same piezoelectric stress coefficients eij as pristine GeS while having lower piezoelectric strain coefficients dij but still much higher than other 2D materials. It is therefore concluded that Sn can effectively heal Ge vacancy in GeS, keeping high piezoelectric strain coefficients.

Simultaneously improving piezoelectric properties and temperature stability of Na0.5K0.5NbO3 (KNN)-based ceramics sintered in reducing atmosphere

It is a very difficult work to sinter K0.5Na0.5NbO3 (KNN)-based materials with good reduction resistance in strong reducing atmosphere. 0.945K0.48Na0.52Nb0.96Ta0.04O3−0.055BaZrO3 + 0.03ZrO2 + y mol%MnO (KNNT−0.055BZ + 0.03Zr + yMn) ceramics sintered in reducing atmosphere were prepared successfully by conventional solid-state reaction methods. MnO dopant increases grain size at y = 5–8 due to strong lattice distortion and then decreases grain size at y = 9 due to much Mn4Nb2O9 accumulated at the grain boundary. MnO dopant as an excellent sintering aid can effectively reduce volatilization of alkali metal by decreasing the sintering temperature (Tsinter). Reducing alkali metal volatilization can greatly reduce oxygen vacancies and improve piezoelectric properties. MnO dopant can improve the anti-reduction properties. The KNNT−0.055BZ + 0.03Zr + yMn ceramics at y = 6–9 show outstanding anti-fatigue of unipolar piezoelectric strain under the synergistic effect of reduced oxygen vacancies due to reduced volatilization and increased grain size. Piezoelectric properties and temperature stability of KNNT−0.055BZ + 0.03Zr ceramics sintered in reducing atmosphere are improved simultaneously by MnO dopant. Optimum inverse piezoelectric coefficient (d 33 * ) of ceramics at y = 8 reaches up to 480 pm/V under low driving electric field E = 20 kV/cm at room temperature, and its temperature stability of d 33 * reaches 158 °C. It will be an excellent lead-free material candidate for the preparation of multilayer piezoelectric actuators co-fired with nickel electrode.

Polymorphic Phase Transition and Piezoelectric Performance of BaTiO3-CaSnO3 Solid Solutions

BaTiO3-based piezoelectric ceramics have attracted considerable attention in recent years due to their tunable phase structures and good piezoelectric properties. In this work, the (1 − x)BaTiO3−xCaSnO3 (0.00 ≤ x ≤ 0.16, abbreviated as BT−xCS) solid solutions, were prepared by traditional solid-state reaction methods. The phase transitions, microstructure, dielectric, piezoelectric, and ferroelectric properties of BT-xCS have been investigated in detail. The coexistence of rhombohedral, orthorhombic, and tetragonal phases near room temperature, i.e., polymorphic phase transition (PPT), has been confirmed by X-ray diffraction and temperature-dependent dielectric measurements in the compositions range of 0.06 ≤ x ≤ 0.10. The multiphase coexistence near room temperature provides more spontaneous polarization vectors and facilitates the process of polarization rotation and extension by an external electric field, which is conducive to the enhancement of piezoelectric response. Remarkably, the composition of BT-0.08CS exhibits optimized piezoelectric properties with a piezoelectric coefficient d33 of 620 pC/N, electromechanical coupling factors kp of 58%, kt of 40%, and a piezoelectric strain coefficient d33* of 950 pm/V.

Large, thermally stabilized and fatigue-resisted piezoelectric strain in textured relaxor-PbTiO3 ferroelectric ceramics

Piezoceramics with both high strain response and excellent output stability are strongly demanded for electronic actuator applications. Unfortunately, enhanced strains are generally accompanied by temperature and E-field instabilities for relaxor-PbTiO3...

Improving piezoelectric strain and anti-reduction properties on K0.5Na0.5NbO3-based ceramics sintered in reducing atmosphere

Lead-free 0.945K0.48Na0.52Nb0.96Ta0.04O3-0.055BaZrO3+6%MnO+xZrO2 piezoelectric ceramics sintered in reducing atmosphere were prepared by conventional solid-state reaction methods. ZrO2 dopant results in the increase of rhombohedral (R) phase in orthorhombic (O)/R coexisting phases....