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Register a new userTuning transport coefficients of monolayer $mathrm{MoSi_2N_4}$ with biaxial strain
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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.
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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 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.
Strain engineering in single-layer semiconducting transition metal dichalcogenides aims to tune their bandgap energy and to modify their optoelectronic properties by the application of external strain. In this paper we study transition metal dichalcogenides monolayers deposited on polymeric substrates under the application of biaxial strain, both tensile and compressive. We can control the amount of biaxial strain applied by letting the substrate thermally expand or compress by changing the substrate temperature. After modelling the substrate-dependent strain transfer process with a finite elements simulation, we performed micro-differential spectroscopy of four transition metal dichalcogenides monolayers (MoS2, MoSe2, WS2, WSe2) under the application of biaxial strain and measured their optical properties. For tensile strain we observe a redshift of the bandgap that reaches a value as large as 94 meV/% in the case of single-layer WS2 deposited on polypropylene. The observed bandgap shifts as a function of substrate extension/compression follow the order WS2 > WSe2 > MoS2 > MoSe2.
Strain engineering has arisen as a powerful technique to tune the electronic and optical properties of two-dimensional semiconductors like molybdenum disulfide (MoS2). Although several theoretical works predicted that biaxial strain would be more effective than uniaxial strain to tune the band structure of MoS2, a direct experimental verification is still missing in the literature. Here we implemented a simple experimental setup that allows to apply biaxial strain through the bending of a cruciform polymer substrate. We used the setup to study the effect of biaxial strain on the differential reflectance spectra of 12 single-layer MoS2 flakes finding a redshift of the excitonic features at a rate between -40 meV/% and -110 meV/% of biaxial tension. We also directly compare the effect of biaxial and uniaxial strain on the same single-layer MoS2 finding that the biaxial strain gauge factor is 2.3 times larger than the uniaxial strain one.
The doping and strain effects on the electron transport of monolayer MoS_2 are systematically investigated using the first-principles calculations with Boltzmann transport theory. We estimate the mobility has a maximum 275 cm^2/(Vs) in the low doping level under the strain-free condition. The applying a small strain (3%) can improve the maximum mobility to 1150 cm^2/(Vs) and the strain effect is more significant in the high doping level. We demonstrate that the electric resistance mainly due to the electron transition between K and Q valleys scattered by the M momentum phonons. However, the strain can effectively suppress this type of electron-phonon coupling by changing the energy difference between the K and Q valleys. This sensitivity of mobility to the external strain may direct the improving electron transport of MoS_2.
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