The effect of strain on the magnetic order and band structure of single-layer CrAsS$_4$ has been investigated by first-principles calculations based on density functional theory. We found that single-layer CrAsS$_4$ was an antiferromagnetic (AFM) semiconductor, and would have a phase transition from AFM state to ferromagnetic (FM) state by applying a uniaxial tensile strain of 2.99\% along the y-direction or compressive strain of 1.76\% along the x-direction. The underlying physical mechanism of strain-dependent magnetic stability was further elucidated as the result of the competition between the direct exchange and indirect superexchange interactions. Moreover, band gap exhibit a abrupt change along with phase transition of magnetic order. Our study provides an intuitional approach to design strain-modulated spintronic devices.
We present a method to produce in-plane polarized piezo films with a freely adjustable ratio of the strains in orthogonal in-plane directions. They can be used in piezo bending actuators with a tunable curvature profile. The strains are obtained as mean strains from a periodic polarization pattern produced by a suitable doubly interdigitated electrode structure. This mechanism is demonstrated for several examples using PZT sheets. We further discuss how this tuning and the parameters of the electrode layout affect the overall magnitude of the displacement.
In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elastic range, the band gap changes linearly with the uniaxial strain, where the band-gap of graphane nanoribbonsis more sensitive to compressive than tensile deformation. The band-gap deformation mainly originates from the shift of valence band edge of graphane nanoribbons under stain. Our results imply the great potential of graphane nanoribbons in the pressure sensor and optical electronics applications.
We present a synthesis/processing method for fabricating ferrimagnetic insulator (Bi-doped yttrium iron garnet) thin films with tunable magnetic anisotropy. Since the desired magnetic properties rely on controllable thickness and successful doping, we pay attention to the entire synthesis/processing procedure (nanopowder synthesis, nanocrystalline target preparation and pulsed laser deposition (PLD)). Atomically flat films were deposited by PLD on (111)-orientated yttrium aluminum garnet. We show a significant enhancement of perpendicular anisotropy in the films, caused by strain-induced aniso…
We demonstrate strain-tuning of magnetocrystalline anisotropy over a range of more than one thousand Gauss in epitaxial Y3Fe5O12 films of excellent crystalline quality grown on lattice-mismatched Y3Al5O12 substrates. Ferromagnetic resonance (FMR) measurements reveal a linear dependence of both out-of-plane and in-plane uniaxial anisotropy on the strain-induced tetragonal distortion of Y3Fe5O12. Importantly, we find the spin mixing conductance G_r determined from inverse spin Hall effect and FMR linewidth broadening remains large: G_r = 3.33 x 10^14 Ohm^-1m^-2 in Pt/Y3Fe5O12/Y3Al5O12 heterostru…
Recently, Lee \textit{et. al.} [Nano Lett. \textbf{21}, 4305 (2021)] newly synthesized monochalcogenide GeSe in a polar phase, referred to as $γ$-phase. Motivated by this work, we study shift current of $γ$-GeSe and its tunability via an in-plane uniaxial strain. Using first-principles calculations, we uncover the electronic structure of the strained $γ$-GeSe systems. We then calculate frequency-dependent shift current conductivities at various strains. The tunability is demonstrated to enhance the shift current up to $\sim$ 20 $μ$A/V$^2$. Moreover, the direction of shift current can be invert…
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds with different symmetries and bonding characters, namely 2d-${MoS_2}$, phosphorene, $α$-Te, and $β$-Te, we reveal that such a mapping can be an effective guidance for advanced strain engineering and development of strain-tunable nanoelectronics devices, including transistors, sensors, and photodetectors. Thus, we show that $α$-Te and $β$-Te are considerably mor…
2D Ferroelectric materials are promising for designing low-dimensional memory devices. Here, we explore strain tunable ferroelectric properties of group-IV monochalcogenides MX (M=Ge, Sn; X=S, Se) and their potential application in lateral field tunnel junction devices. We find that these monolayers have in-plane ferroelectricity, with their ferroelectric parameters being on par with other known 2D ferroelectric materials. Amongst SnSe, SnS, GeSe, and GeS, we find that GeS has the best ferroelectric parameters for device applications, which can be improved further by applying uniaxial tensile …
A quantum spin hall insulator(QSHI) is manifested by its conducting edge channels that originate from the nontrivial topology of the insulating bulk states. Monolayer 1T'-WTe2 exhibits this quantized edge conductance in transport measurements, but because of its semimetallic nature, the coherence length is restricted to around 100 nm. To overcome this restriction, we propose a strain engineering technique to tune the electronic structure, where either a compressive strain along a axis or a tensile strain along b axis can drive 1T'-WTe2 into an full gap insulating phase. A combined study of mol…
The interplay between magnetism, band topology, and electronic correlation in low dimensions has been a fascinating subject of research. Here, we propose two-dimensional (2D) material systems which demonstrate such an interesting interplay. Based on first-principles calculations and structural search algorithms, we identify three lowest energy 2D CoSe structures, termed as the $α$-, $β$-, and $γ$-CoSe. {We show that $α$- and $β$-CoSe are two rare examples of 2D antiferromagnetic metals, which are related to their Fermi surfaces nesting features, and meanwhile, $γ$-CoSe is a ferromagnetic metal…
The electronic structures and magnetic properties of strained monolayer MnPSe3 are investigated systematically by first-principles calculations. It is found that the magnetic ground state (GS) of monolayer MnPSe3 can be significantly affected by biaxial strain engineering, while the semiconducting characteristics are well preserved. Owing to the sensitivity of the magnetic coupling towards the structural deformation, a biaxial tensile strain about 13% can lead to an antiferromagnetic-ferromagnetic (AFM-FM) transition. The underlying physical mechanism of strain-dependent magnetic stability is …
Current interest in two-dimensional materials extends from graphene to others systems like single-layer hexagonal boron-nitride (h-BN), for the possibility of making heterogeneous structures to achieve exceptional properties that cannot be realized in graphene.The electrically insulating h-BN and semi-metal graphene may open good opportunities to realize a semiconductor by manipulating the morphology and composition of such heterogeneous structures.Here we report the mechanical properties of h-BN and its band structures tuned by mechanical straining by using the density functional theory calcu…
Bending effect on the magnetic anisotropy in 20 nm Co$_{2}$FeAl Heusler thin film grown on Kapton\textregistered{} has been studied by ferromagnetic resonance and glued on curved sample carrier with various radii. The results reported in this letter show that the magnetic anisotropy is drastically changed in this system by bending the thin films. This effect is attributed to the interfacial strain transmission from the substrate to the film and to the magnetoelastic behavior of the Co$_{2}$FeAl film. Moreover two approaches to determine the in-plane magnetostriction coefficient of the film, le…
Due to the distinguished properties offered by different structural phases of monolayer MoS2, phase engineering design are urgently required for achieving switchable structural phase. Strain engineering is widely accepted as a clean and flexible method, however, cannot be achieved in engineering monolayer MoS2 phase transition because the critical biaxial strain required (~15%) is much larger than measured elastic limit (~11%). In this study, employing density functional theoretical calculations, it has been found out that with the forming of heterostructure between MoS2 with buckled 2D materi…
The field of topological mechanics has recently emerged due to the interest in robustly transporting various types of energy in a flaw and defect-insensitive fashion. While there have been a significant number of studies based on discovering and proposing topological materials and structures, very few have focused on tuning the resulting topological bandgaps, which is critical because the bandgap frequency is fixed once the structure has been fabricated. Here, we perform both lattice dynamical calculations and molecular dynamical simulations to investigate strain effects on the phononic topolo…
Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain. A transition point from direct-to-indirect gap-phase is predicted to exist for biaxial tensile strain lying in the interval (2.645%, 3.171%). In the two gap-phases, the band gap decreases with increasing strain and varies linearly with strain.
Orthorhombic SrIrO3 is a typical spin-orbit-coupling correlated metal that shows diversified physical properties under the external stimuli. Here nonlinear Hall effect and weakly temperature-dependent resistance are observed in a SrIrO3 film epitaxially grown on SrTiO3 substrate. It infers that orthorhombic SrIrO3 is a semimetal oxide. However, linear Hall effect and insensitive-temperature-dependent resistance are observed in SrIrO3 films grown on (La,Sr)(Al,Ta)O3 (LSAT) substrates, suggesting a tunable semimetallic state due to band structure change in SrIrO3 films under different compressiv…
We explore the impact of strain on charge carrier mobility of monolayer $α$, $β$, $γ$ and $δ$-P, the four well known atomically thin allotropes of phosphorus, using density functional theory. Owing to the highly anisotropic band dispersion, the charge carrier mobility of the pristine allotropes is significantly higher (more than 5 times in some cases) in one of the principal directions (zigzag or armchair) as compared to the other. Uniaxial strain (upto 6% compressive/tensile) leads to bandgap alteration in each of the allotropes, especially a direct to indirect bandgap semiconductor transitio…
Two-dimensional (2D) chromium tellurides have attracted considerable research interest for their high Curie temperatures. Their magnetic properties have been found diverse in various experiments, the understanding of which however remains limited. In this work, we report that the magnetic ordering of ultrathin chromium tellurides is structure dependent and can be tuned by external strain. Based on first-principles calculations and Monte Carlo simulations, we show long-range stable magnetism with high and low Curie temperature, and short-range magnetism in 2D Cr5Te8, CrTe2, and Cr2Te3 layers, r…
Interlayer interactions in 2D materials, also known as van der Waals (vdWs) interactions, play a critical role in the physical properties of layered materials. It is fascinating to manipulate the vdWs interaction, and hence to "redefine" the material properties. Here, we demonstrate that in-plane biaxial strain can effectively tune the vdWs interaction of few-layer black phosphorus with thickness of 2-10 layers, using infrared spectroscopy. Surprisingly, our results reveal that in-plane tensile strain efficiently weakens the interlayer coupling, even though the sample shrinks in the vertical d…
Achieving structural superlubricity in graphitic samples of macro-scale size is particularly challenging due to difficulties in sliding large contact areas of commensurate stacking domains. Here, we show the presence of macro-scale structural superlubricity between two randomly stacked graphene layers produced by both mechanical exfoliation and CVD. By measuring the shifts of Raman peaks under strain we estimate the values of frictional interlayer shear stress (ILSS) in the superlubricity regime (mm scale) under ambient conditions. The random incommensurate stacking, the presence of wrinkles a…
We have synthesized 20 nm thick films of tetragonally strained interstitial Fe-Co-B alloys epitaxially grown on Au55Cu45 buffer layer. The strained axis is perpendicular to the film plane and the corresponding lattice constant c is enlarged with respect to the in-plane lattice parameter a. By adding the interstitial boron with different concentrations 0, 4, and 10 at.% we were able to stabilize the tetragonal strain in 20 nm Fe-Co films with different c/a ratios of 1.013, 1.034 and 1.02, respectively. Using ferromagnetic resonance (FMR) and x-ray magnetic circular dichroism (XMCD) we found tha…
Strain-tunable multipiezo effects in Janus monolayer Cr2SSe: Selective reversal of valley polarization and single-spin-channel anomalous valley Hall effect
The newly synthesized ultrathin carbon nanothreads have drawn great attention from the carbon community. Here, based on first-principles calculations, we investigate the electronic properties of carbon nanothreads under the influence of two important factors: the Stone-Wales (SW) type defect and the lattice strain. The SW defect is intrinsic to the polymer-I structure of the nanothreads and is a building block for the general hybrid structures. We find that the bandgap of the nanothreads can be tuned by the concentration of SW defects in a wide range of $3.92 \sim 4.82$ eV, interpolating betwe…
The search for new quantum spin Hall (QSH) phase and effective manipulations of their edge states are very important for both fundamental sciences and practical applications. Here, we use first-principles calculations to study the strain-driven topological phase transition of two-dimensional (2D) arsenene monolayer. We find that the band gap of arsenene decreases with increasing strain and changes from indirect to direct, and then the s-p band inversion takes place at Γ point as the tensile strain is larger than 11.14%, which lead to a nontrivially topological state. A single pair of topologic…
We present ab initio calculations which show that the direct-band-gap, effective masses and Fermi velocities of charge carriers in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure are all tunable by application of in-plane homogeneous biaxial strain. Within our simulated strain limit of $\pm 10$%, the band gap remains direct and shows a strong non-linear variation with strain. Moreover, the average Fermi velocity of electrons in unstrained ML-ZnO is of the same order of magnitude as that in graphene. The results promise potential applications of ML-ZnO in mechatronics/straintronics …
NiTi porous materials with unprecedented superelasticity and shape memory were manufactured by self-entangling, compacting and heat treating NiTi wires. The versatile processing route used here allows to produce entanglements of either superelastic or ferroelastic wires with tunable mesostructures. Three dimensional (3D) X-ray microtomography shows that the entanglement mesostructure is homogeneous and isotropic. The thermomechanical compressive behavior of the entanglements was studied using optical measurements of the local strain field. At all relative densities investigated here ($\sim$ 25…
We show that when the pseudomagnetic fields created by long wavelength deformations are appropriately coupled with a scalar electric potential, a significant energy gap can emerge due to the formation of a Haldane state. Ramifications of this physical effect are examined through the study of various strain geometries commonly seen in experiments, such as strain superlattices and wrinkled suspended graphene. Of particular technological importance, we consider setup where this gap can be tunable through electrostatic gates, allowing for the design of electronic devices not realizable with other …
Orbital-Selective Engineering of Strain-Tunable Chern Insulators in Momentum Space
Key Laboratory of Magnetism and Magnetic Functional Materials (Lanzhou University), Ministry of Education（磁性功能材料教育部重点实验室（兰州大学））；Henan Institute of Technology（河南工学院）；School of Physics Science and Technology, Lanzhou University（兰州大学物理科学与技术学院）
Motivated by the recently synthesized layered material MoSi2N4, we investigated excitonic response of quasiparticle of monolayer MoSi2N4 by using G0W0 and Bethe-Salpeter equation (BSE) calculations. With a dually sandwiched structure consisting of a central MoN2 layer analogue of 2H-MoS2 capped with silicon-nitrogen (SiN) honeycomb outer layers, MoSi2N4 possesses frontier orbitals confined at the central MoN2 layer with similar sub-valley at K-point as 2H-MoS2. The valley splitting (~130 meV) due to the spin-orbital coupling (SOC) gives rise to a doublet in the spectrum. Excitons in MoSi2N4 sh…
Using full potential density functional calculations within local density approximation (LDA), we found strain tunable band gaps of two-dimensional (2D) hexagonal BN (h-BN) and AlN (h-AlN) by application of in-plane homogeneous biaxial strain. The direct band gap of 2D h-BN turns indirect for compressive strains below 1.53% and remains direct under tensile strains up to 10%. However, the band gap of 2D h-AlN remains indirect for strains up to $\pm10%$. While our result on 2D h-BN corroborates the reported strain effect on 2D h-BN (based on pseudo-potential method), our result on the strain tun…
Graphene, due to its exceptional properties, is a promising material for nanotechnology applications. In this context, the ability to tune the properties of graphene-based materials and devices with the incorporation of defects and impurities can be of extraordinary importance. Here we investigate the effect of uniaxial tensile strain on the electronic and magnetic properties of graphene doped with substitutional Ni impurities (Ni_sub). We have found that, although Ni_sub defects are non-magnetic in the relaxed layer, uniaxial strain induces a spin moment in the system. The spin moment increas…
The influence of triaxial in-plane strain on the electronic properties of a hexagonal boron-nitride sheet is investigated using density functional theory. Different from graphene, the triaxial strain localizes the molecular orbitals of the boron-nitride flake in its center depending on the direction of the applied strain. The proposed technique for localizing the molecular orbitals that are close to the Fermi level in the center of boron nitride flakes can be used to actualize engineered nanosensors, for instance, to selectively detect gas molecules. We show that the central part of the strain…
Strain-Tunable Shift Current and Magneto-Optical Kerr Effect in Multiferroic Altermagnet Fe2Mo3O8
Jilin University（吉林大学）；Suzhou Laboratory（苏州实验室）；Institute of Materials Science, Technology University of Darmstadt（达姆施塔特工业大学材料科学研究所）；University of Salzburg（萨尔茨堡大学）；College of Physics, Jilin University（吉林大学物理学院）
Using full-potential density functional calculations within local density approximation (LDA), we predict that mechanically tunable band-gap and quasi-particle-effective-mass are realizable in graphene/hexagonal-BN hetero-bilayer (C/h-BN HBL) by application of in-plane homogeneous biaxial strain. While providing one of the possible reasons for the experimentally observed gap-less pristine-graphene-like electronic properties of C/h-BN HBL, which theoretically has a narrow band-gap, we suggest a schematic experiment for verification of our results which may find applications in nano-electromecha…
Two-dimensional CrI3 has attracted much attention as it is reported to be a ferromagnetic semiconductor with the Curie temperature around 45K. By performing first-principles calculations, we find that the magnetic ground state of CrI3 is variable under biaxial strain. Our theoretical investigations show that the ground state of monolayer CrI3 is ferromagnetic under compression, but becomes antiferromagnetic under tension. Particularly, the transition occurs under a feasible in-plane strain around 1.8%. Accompanied by the transition of the magnetic ground state, it undergoes a transition from m…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we investigate the band structure of polycrystalline graphene tuned by externally imposed strains and intrinsic mismatch strains at the GB by density functional theory (DFT) calculations. We found that graphene with symmetrical GBs typically has zero band gap even with large uniaxial and biaxial strain. However, some particular asymmetrical GBs can open a band gap in …
Tunable quantum phase transitions and novel emergent fermions in solid state materials are fascinating subjects of research. Here, we propose a new stable two-dimensional (2D) material, the blue phosphorene oxide (BPO), which exhibits both. Based on first-principles calculations, we show that its equilibrium state is a narrow-bandgap semiconductor with three bands at low energy. Remarkably, a moderate strain can drive a semiconductor-to-semimetal quantum phase transition in BPO. At the critical transition point, the three bands cross at a single point at Fermi level, around which the quasipart…
The ability to fine-tune band gap and band inversion in topological materials is highly desirable for the development of novel functional devices. Here we propose that the electronic properties of a free-standing nanomembrane of topological crystalline insulator (TCI) SnTe and Pb$_{1-x}$Sn$_x$(Se,Te) are highly tunable by engineering elastic strain and controlling membrane thickness, resulting in tunable band gap and giant piezoconductivity. Membrane thickness governs the hybridization of topological electronic states on opposite surfaces, while elastic strain can further modulate the hybridiz…
Negative Poisson's ratio (NPR) materials have attracted tremendous interest due to their unusual physical properties and potential applications. Certain two-dimensional (2D) monolayer materials have also been found to exhibit NPR and the corresponding deformation mechanism varies. In this study, we found, based on first-principles calculations, that the Poisson's ratio (PR) sign of monolayer Blue Phosphorus Oxide (BPO) can be tuned by strain: the PR is positive under uniaxial strain <= -1% but becomes negative under > 0. The deformation mechanism for BPO under strain depends on the mutual comp…
Layered chalcogenide materials have a wealth of nanoelectronics applications like resistive switching and energy-harvesting such as photocatalyst owing to rich electronic, orbital, and lattice excitations. In this work, we explore monochalcogenide germanium selenide GeSe with respect to substitutional doping with 13 metallic cations by using first-principles calculations. Typical dopants including s-shell (alkali elements Li and Na), p-shell (Al, Pb and Bi), 3d (Fe, Cu, Co and Ni), 4d (Pd and Ag) and 5d (Au and Pt) elements are systematically examined. Amongst all the cationic dopants, Al with…
Recently, great effort has been devoted to the search for two-dimensional (2D) ferromagnetic materials with inherent strong Dzyaloshinskii--Moriya interaction (DMI). Here, through a first-principles approach, we systematically investigate the effect of biaxial strain on the DMI, the Heisenberg exchange interaction, and the magnetic anisotropy energy (MAE) of Janus Cr$_{2}$X$_{3}$Y$_{3}$ (X, Y = Cl, Br, I, X $\neq$ Y) monolayers. Both DMI and MAE can be significantly enhanced by tensile strain, while a reversal of the chirality of DMI in Cr$_{2}$Cl$_{3}$Br$_{3}$ and a switch of MAE from off-pla…
We present ab initio calculations on the effect of in-plane equi-biaxial strain on the structural and electronic properties of hypothetical graphene-like GaN monolayer (ML-GaN). It was found that ML-GaN got buckled for compressive strain in excess of 7.281 %; buckling parameter increased quadratic-ally with compressive strain. The 2D bulk modulus of ML-GaN was found to be smaller than that of graphene and graphene-like ML-BN, which reflects weaker bond in ML-GaN. More importantly, the band gap and effective masses of charge carriers in ML-GaN were found to be tunable by application of in-plane…
Low-dimensional ferroelectricity has attracted tremendous attention due to its huge potential in device applications. Here, based on first-principles calculations, we predict the existence of spontaneous in-plane electrical polarization and ferroelectricity in monolayer $β$-GeSe, a polymorph of GeSe with a boat conformation newly synthesized in experiment. The magnitude of the polarization is about $0.16$ nC/m, which is comparable to that of monolayer SnTe studied in recent experiment, and the intrinsic Curie temperature is estimated to be above 200 K. Interestingly, owing to its puckered stru…
There are a number of theoretical proposals based on strain engineering of graphene and other two-dimensional materials, however purely mechanical control of strain fields in these systems has remained a major challenge. The two approaches mostly used so far either couple the electrical and mechanical properties of the system simultaneously or introduce some unwanted disturbances due to the substrate. Here, we report on silicon micro-machined comb-drive actuators to controllably and reproducibly induce strain in a suspended graphene sheet, in an entirely mechanical way. We use spatially resolv…
Strain engineering, which aims to tune the bandgap of a semiconductor by the application of strain, has emerged as an interesting way to control the electrical and optical properties of two-dimensional (2D) materials. Apart from the changes in the intrinsic properties of 2D materials, the application of strain can be also used to modify the characteristics of devices based on them. In this work, we study flexible and transparent photodetectors based on single-layer MoS2 under the application of biaxial strain. We find that by controlling the level of strain, we can tune the photoresponsivity (…
