First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics

Sopiha, Kostiantyn V.; Malyi, Oleksandr I.; Persson, Clas

doi:10.1021/acsanm.9b01164

Cited by 22 publications

(8 citation statements)

References 71 publications

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“…For instance, according to DFT calculations, ML β-Te has a low Young’s modulus (~27 GPa) and large tensile strain limit (>30%), suggesting that it is a kind of ductile material with the capability of withstanding large stretch deformation [ 34 , 35 ]. Moreover, the band structure and mobility of ML β-Te can also be tuned by the strain [ 35 , 36 ]. Experiments also confirmed the strain-induced effects on the electrical properties of tellurene and proved the capacity for developing flexible devices [ 37 , 38 , 39 ].…”

Section: Introductionmentioning

confidence: 99%

Tunable Electronic Properties of Few-Layer Tellurene under In-Plane and Out-of-Plane Uniaxial Strain

et al. 2022

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Strain engineering is a promising and fascinating approach to tailoring the electrical and optical properties of 2D materials, which is of great importance for fabricating excellent nano-devices. Although previous theoretical works have proved that the monolayer tellurene has desirable mechanical properties with the capability of withstanding large deformation and the tunable band gap and mobility conductance induced by in-plane strain, the effects of in-plane and out-of-plane strains on the properties of few-layer tellurene in different phases should be explored deeply. In this paper, calculations based on first-principles density functional theory were performed to predict the variation in crystal structures and electronic properties of few-layer tellurene, including the α and β phases. The analyses of mechanical properties show that few-layer α-Te can be more easily deformed in the armchair direction than β-Te owing to its lower Young’s modulus and Poisson’s ratio. The α-Te can be converted to β-Te by in-plane compressive strain. The variations in band structures indicate that the uniaxial strain can tune the band structures and even induce the semiconductor-to-metal transition in both few-layer α-Te and β-Te. Moreover, the compressive strain in the zigzag direction is the most feasible scheme due to the lower transition strain. In addition, few-layer β-Te is more easily converted to metal especially for the thicker flakes considering its smaller band gap. Hence, the strain-induced tunable electronic properties and semiconductor-to-metal transition of tellurene provide a theoretical foundation for fabricating metal–semiconductor junctions and corresponding nano-devices.

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Section: Introductionmentioning

confidence: 99%

Tunable Electronic Properties of Few-Layer Tellurene under In-Plane and Out-of-Plane Uniaxial Strain

et al. 2022

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“…known that the Brillouin zone expands and contracts under the application of compressive and tensile strain, respectively, as depicted in Fig. 1 (b) 34 . The structural stability of a Co-doped system under strain can be estimated by formation energies, which can be expressed as 1 :…”

Section: Resultsmentioning

confidence: 99%

Strain-mediated Ferromagnetism and Low-field Magnetic Reversal in Co Doped Monolayer W S2

Jena

Mallik

Sahu

et al. 2021

Preprint

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Strain-mediated magnetism in 2D materials and dilute magnetic semiconductors hold multi-functional applications for future nano-electronics. Herein, First principles calculations are employed to study the influence of biaxial strain on the magnetic properties of Co-doped monolayer W S2. The non-magnetic W S2 shows ferromagnetic signature upon Co doping due to spin polarization, which is further improved at low compressive (-2 %) and tensile (+2 %) strains. From the PDOS and spin density analysis, the opposite magnetic ordering is found to be favourable under the application of compressive and tensile strains. The double exchange interaction and p-d hybridization mechanisms make Co-doped W S2 a potential host for magnetism. More importantly, the competition between exchange and crystal field splittings, i.e. (∆ ex > ∆ c f s), of the Co-atom play pivotal roles in deciding the values of the magnetic moments under applied strain. Micromagnetic simulation reveals, the ferromagnetic behavior calculated from DFT exhibits low-field magnetic reversal (190 Oe). Moreover, the spins of Co-doped W S2 are slightly tilted from the easy axis orientations showing slanted ferromagnetic hysteresis loop. The ferromagnetic nature of Co-doped W S2 suppresses beyond ±2 % strain, which is reflected in terms of decrease in the coercivity in the micromagnetic simulation. The understanding of low-field magnetic reversal and spin orientations in Co-doped W S2 may pave the way for next-generation spintronics and straintronics applications.

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“…As highlighted in this selected collection of publications, the field of 2D materials and their applications are rapidly expanding and diversifying. Further progress will rely heavily on the synergy between experiments and theoretical predictions, where first-principles calculations will guide experiments in the search for new functionalities and enhanced nanomaterial properties and applications. − We hope that the publications assembled for this virtual issue will delight the readers and inspire future applied nanomaterials research.…”

Section: Multidimensional Heterostructuresmentioning

confidence: 99%

Two-Dimensional Layered Materials Offering Expanded Applications in Flatland

Gutiérrez

2020

ACS Appl. Nano Mater.

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Metrics & MoreArticle Recommendations v an der Waals layered materials are formed by stacks of ultrathin layers connected by weak van der Waals forces. Each layer has a complete chemical structure without dangling bonds, which makes each individual layer relatively stable. With isolation of a single atomic layer from graphite (called graphene) and the discovery of its exotic physical properties, 1 a new era in two-dimensional (2D) materials began. 2 Ever since, a wide variety of 2D materials have been synthesized and studied including inorganic, organic, and hybrid compounds. Additionally, high-throughput calculations have identified more than 1800 compounds that are potentially exfoliable down to a few-atom-thin layers. 3 In just a decade, 2D materials have expanded into a vast range of applications in diverse areas of technology such as optoelectronics, spintronics, catalysis, energy harvesting and storage, ion transport, and biomedicine, just to mention a few.Among the different multidisciplinary journals, ACS Applied Nano Materials has recently covered important contributions to the field of 2D materials with focus on their potential applications. A total of 70 of those articles are highlighted in this virtual issue to celebrate advances in the field of 2D materials. We have organized these articles according to the different chemical natures and combinations of 2D materials, specifically (1) inorganic, (2) organic, (3) hybrids, and (4) multidimensional heterostructures. This diversity of materials and applications is summarized in Figure 1.

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First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics

Cited by 22 publications

References 71 publications

Tunable Electronic Properties of Few-Layer Tellurene under In-Plane and Out-of-Plane Uniaxial Strain

Tunable Electronic Properties of Few-Layer Tellurene under In-Plane and Out-of-Plane Uniaxial Strain

Strain-mediated Ferromagnetism and Low-field Magnetic Reversal in Co Doped Monolayer W S2

Two-Dimensional Layered Materials Offering Expanded Applications in Flatland

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