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Register a new userCoexistence of intrinsic piezoelectricity and ferromagnetism induced by small biaxial strain in septuple-atomic-layer $mathrm{VSi_2P_4}$
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The septuple-atomic-layer $mathrm{VSi_2P_4}$ with the same structure of experimentally synthesized $mathrm{MoSi_2N_4}$ is predicted to be a spin-gapless semiconductor (SGS). In this work, the biaxial strain is applied to tune electronic properties of $mathrm{VSi_2P_4}$, and it spans a wide range of properties upon the increasing strain from ferromagnetic metal (FMM) to SGS to ferromagnetic semiconductor (FMS) to SGS to ferromagnetic half-metal (FMHM). Due to broken inversion symmetry, the coexistence of ferromagnetism and piezoelectricity can be achieved in FMS $mathrm{VSi_2P_4}$ with strain range of 0% to 4%. The calculated piezoelectric strain coefficients $d_{11}$ for 1%, 2% and 3% strains are 4.61 pm/V, 4.94 pm/V and 5.27 pm/V, respectively, which are greater than or close to a typical value of 5 pm/V for bulk piezoelectric materials. Finally, similar to $mathrm{VSi_2P_4}$, the coexistence of piezoelectricity and ferromagnetism can be realized by strain in the $mathrm{VSi_2N_4}$ monolayer. Our works show that $mathrm{VSi_2P_4}$ in FMS phase with intrinsic piezoelectric properties can have potential applications in spin electronic devices.
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The recently experimentally synthesized monolayer $mathrm{MoSi_2N_4}$ and $mathrm{WSi_2N_4}$ (textcolor[rgb]{0.00,0.00,1.00}{Science 369, 670-674 (2020})) lack inversion symmetry, which allows them to become piezoelectric. In this work, based on ab initio calculations, we report structure effect on intrinsic piezoelectricity in septuple-atomic-layer $mathrm{MSi_2N_4}$ (M=Mo and W), and six structures ($alpha_i$ ($i$=1 to 6)) are considered with the same space group.It is found that $mathrm{MSi_2N_4}$ (M=Mo and W) with $alpha_i$ ($i$=1 to 6) all are indirect band gap semiconductors. Calculated results show that $mathrm{MoSi_2N_4}$ and $mathrm{WSi_2N_4}$ monolayers have the same structural dependence on piezoelectric strain and stress coefficients ($d_{11}$ and $e_{11}$), together with the ionic and electronic contributions to $e_{11}$.Finally, we investigate the intrinsic piezoelectricity of monolayer $mathrm{MA_2Z_4}$ (M=Cr, Mo and W; A=Si and Ge; Z=N and P) with $alpha_1$ and $alpha_2$ phases expect $mathrm{CrGe_2N_4}$, because they all are semiconductors and their enthalpies of formation between $alpha_1$ and $alpha_2$ phases are very close. The most important result is that monolayer $mathrm{MA_2Z_4}$ containing P atom have more stronger piezoelectric polarization than one including N atom. The largest $d_{11}$ among $mathrm{MA_2N_4}$ materials is 1.85 pm/V, which is close to the smallest $d_{11}$ of 1.65 pm/V in $mathrm{MA_2P_4}$ monolayers. For $mathrm{MA_2P_4}$, the largest $d_{11}$ is up to 6.12 pm/V. Among the 22 monolayers, $alpha_1$-$mathrm{CrSi_2P_4}$, $alpha_1$-$mathrm{MoSi_2P_4}$, $alpha_1$-$mathrm{CrGe_2P_4}$, $alpha_1$-$mathrm{MoGe_2P_4}$ and $alpha_2$-$mathrm{CrGe_2P_4}$ have large $d_{11}$, which are greater than or close to 5 pm/V, a typical value for bulk piezoelectric materials.
The origin of strain-induced ferromagnetism, which is robust regardless of the type and degree of strain in LaCoO3 (LCO) thin films, is enigmatic despite intensive research efforts over the past decade. Here, by combining scanning transmission electron microscopy with ab initio density functional theory plus U calculations, we report that the ferromagnetism does not emerge directly from the strain itself, but rather from the creation of compressed structural units within ferroelastically formed twin-wall domains. The compressed structural units are magnetically active with the rocksalt-type high-spin/low-spin order. Our study highlights that the ferroelastic nature of ferromagnetic structural units is important for understanding the intriguing ferromagnetic properties in LCO thin films.
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.
Experimentally synthesized $mathrm{MoSi_2N_4}$ (textcolor[rgb]{0.00,0.00,1.00}{Science 369, 670-674 (2020)}) is a piezoelectric semiconductor. Here, we systematically study the large biaxial (isotropic) strain effects (0.90 to 1.10) on electronic structures and transport coefficients of monolayer $mathrm{MoSi_2N_4}$ by density functional theory (DFT). With $a/a_0$ from 0.90 to 1.10, the energy band gap firstly increases, and then decreases, which is due to transformation of conduction band minimum (CBM). Calculated results show that the $mathrm{MoSi_2N_4}$ monolayer is mechanically stable in considered strain range. It is found that the spin-orbital coupling (SOC) effects on Seebeck coefficient depend on the strain. In unstrained $mathrm{MoSi_2N_4}$, the SOC has neglected influence on Seebeck coefficient. However, the SOC can produce important influence on Seebeck coefficient, when the strain is applied, for example 0.96 strain. The compressive strain can change relative position and numbers of conduction band extrema (CBE), and then the strength of conduction bands convergence can be enhanced, to the benefit of n-type $ZT_e$. Only about 0.96 strain can effectively improve n-type $ZT_e$. Our works imply that strain can effectively tune the electronic structures and transport coefficients of monolayer $mathrm{MoSi_2N_4}$, and can motivate farther experimental exploration.
Charge density waves are ubiquitous phenomena in metallic transition metal dichalcogenides. In NbSe$_2$, a triangular $3times3$ structural modulation is coupled to a charge modulation. Recent experiments reported evidence for a triangular-stripe transition at the surface, due to strain or accidental doping and associated to a $4times4$ modulation. We employ textit{ab-initio} calculations to investigate the strain-induced structural instabilities in a pristine single layer and analyse the energy hierarchy of the structural and charge modulations. Our results support the observation of phase separation between triangular and stripe phases in 1H-NbSe$_2$, relating the stripe phase to compressive isotropic strain, favouring the $4times4$ modulation. The observed wavelength of the charge modulation is also reproduced with good accuracy.
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