Ultrahigh-strain ferroelasticity in two-dimensional honeycomb monolayers: from covalent to metallic bonding

Tu, Zhengyuan; Wu, Menghao

doi:10.1016/j.scib.2019.11.003

Cited by 25 publications

(19 citation statements)

References 36 publications

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“…In addition to the variation of the barrier height, we also analyzed the change of FE polarization and the Born effective charges (BECs) for the C 2 O 2 Fe monolayer at different strains. First, using the BEC method, 55 the FE polarization in the magnetic ground state was calculated mainly at 20%, 25% and 30% strain, as shown in Table 3. Although the intensity of FE polarization tends to decrease with increasing strains, it remains 1.609 × 10 −10 C m −1 at 30% strain.…”

Section: Resultsmentioning

confidence: 99%

Prediction of two-dimensional monolayer C₂O₂Fe with chiral magnetic and ferroelectric orders

Geng

Wang

Zhang

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Prediction of two-dimensional monolayer C₂O₂Fe with chiral magnetic and ferroelectric orders

Geng

Wang

Zhang

et al. 2022

Phys. Chem. Chem. Phys.

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“…Currently, based on the first-principles calculation, Lei et al provided an insight into the layered PdSe 2 material with ferroelastic phase transition (FPT) and also demonstrated that this phase transition can cause the transition of electronic structure from semiconductor to metal under uniaxial stress. , Therefore, we wonder whether there will be the thermal switching of layered PdSe 2 material in the process of FPT. Commonly, ferroelastic material, a phase change material, can convert from one stable phase to another equally stable phase under strain. − It can realize switchable electronic, mechanical, thermal, and other properties. Here, we explore switchable κ L in ferroelastic PdSe 2 .…”

Section: Introductionmentioning

confidence: 99%

Strain-Driven Switchable Thermal Conductivity in Ferroelastic PdSe₂

Wang

Ren

2021

ACS Appl. Mater. Interfaces

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Materials with either high or low lattice thermal conductivity are remarkable for thermal management with applying in high-power electronic, optoelectronic, and thermoelectric devices. The realization of thermal switch between high and low thermal conductivities can greatly promote the ability of thermal energy control. Here, based on first-principles calculations, we propose that ferroelastic PdSe2 can achieve continuous switchable thermal conductivity through strain-driven structural phase transition. Thermal switch we explored mainly stems from soft mechanical properties and strong anharmonicity of the structure after ferroelastic phase transition. We demonstrate that the maximum ratio of thermal switch can reach an order of magnitude, indicating PdSe2 as a promising candidate in thermal devices.

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“…The state B has the same energy as state A but possesses a 120° lattice rotation, as highlighted by the colored ZrX chains in Figure . This is in a great contrast to conventional orthogonal swapping, as observed in TiN, α-ZrPI, , stanene, phosphorene, and phosphorene analogues . The spontaneous driving energies for this abnormal switching are 0.93 (39), 0.90 (38), and 0.57 eV (24 meV / atom) for the ZrCl 2 , ZrBr 2 , and ZrI 2 monolayers (Figure d), respectively.…”

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confidence: 78%

Single-Layer Zirconium Dihalides ZrX₂ (X = Cl, Br, and I) with Abnormal Ferroelastic Behavior and Strong Anisotropic Light Absorption Ability

Huang

Zhuo

Luo

et al. 2021

J. Phys. Chem. Lett.

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Recently, two-dimensional (2D) metal halides have brought out an intensive interest for their unique mechanical, electronic, magnetic, and topological properties. Here, we theoretically report the existence of the single-layer (SL) zirconium dihalide materials ZrX2 (X = Cl, Br, and I) using first-principles calculations. SL ZrX2, which can be obtained from its bulk phase through simple mechanical exfoliation, shows the dynamic, thermodynamic, and mechanical stability. Halogen atoms can effectively tune the electronic structure, dipole moment transition, band alignment, and light absorption. Specifically, ZrX2 monolayers intrinsically exhibit a ferroelasticity with an abnormal 120° orientation rotation, possessing a moderate switching barrier of 24–39 meV/atom. Importantly, we observe superior anisotropic light absorption responses on SL ZrX2 in the visible region. Besides, a series of ZrX2-based excitonic solar cells have been proposed, which hold a large power conversion efficiency limit of 12.4–18.7%.

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Ultrahigh-strain ferroelasticity in two-dimensional honeycomb monolayers: from covalent to metallic bonding

Cited by 25 publications

References 36 publications

Prediction of two-dimensional monolayer C₂O₂Fe with chiral magnetic and ferroelectric orders

Prediction of two-dimensional monolayer C₂O₂Fe with chiral magnetic and ferroelectric orders

Strain-Driven Switchable Thermal Conductivity in Ferroelastic PdSe₂

Single-Layer Zirconium Dihalides ZrX₂ (X = Cl, Br, and I) with Abnormal Ferroelastic Behavior and Strong Anisotropic Light Absorption Ability

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Ultrahigh-strain ferroelasticity in two-dimensional honeycomb monolayers: from covalent to metallic bonding

Cited by 25 publications

References 36 publications

Prediction of two-dimensional monolayer C2O2Fe with chiral magnetic and ferroelectric orders

Prediction of two-dimensional monolayer C2O2Fe with chiral magnetic and ferroelectric orders

Strain-Driven Switchable Thermal Conductivity in Ferroelastic PdSe2

Single-Layer Zirconium Dihalides ZrX2 (X = Cl, Br, and I) with Abnormal Ferroelastic Behavior and Strong Anisotropic Light Absorption Ability

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Prediction of two-dimensional monolayer C₂O₂Fe with chiral magnetic and ferroelectric orders

Prediction of two-dimensional monolayer C₂O₂Fe with chiral magnetic and ferroelectric orders

Strain-Driven Switchable Thermal Conductivity in Ferroelastic PdSe₂

Single-Layer Zirconium Dihalides ZrX₂ (X = Cl, Br, and I) with Abnormal Ferroelastic Behavior and Strong Anisotropic Light Absorption Ability