Ideal strength and strain engineering of the Rashba effect in two-dimensional BiTeBr

Yang, Wei; Guan, Zhizi; Wang, Hailong; Lǐ, Jùnwén

doi:10.1039/d0cp05890d

Cited by 16 publications

(8 citation statements)

References 57 publications

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“…Our results indicate that the states near the valence band maximum (VBM) are mainly composed of X -p and Y -p orbitals. In contrast, the conduction band minimum (CBM) states are dominated by the Bi-p orbital in all structures which is in good agreement with the previous studies on BiTeX crystals [61,62]. It is noticed that the spin-orbit splitting in energy bands is more significant in the structures with heavier elements and more distinct broken inversion symmetry.…”

Section: E Electronic Propertiessupporting

confidence: 91%

First-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus BiXY ( X=S,Se,T

Varjovi

Durgun

2021

Phys. Rev. Materials

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Broken inversion symmetry in atomic structure can lead to the emergence of specific functionalities at the nanoscale. Therefore, realizing 2D materials in Janus form is a growing field, which offers unique features and opportunities. In this paper, we investigate the structural, vibrational, elastic, piezoelectric, and electronic properties of Janus BiXY (X = S, Se, Te and Y = F, Cl, Br, I) monolayers based on first-principle methods. The structural optimization and vibrational frequency analysis reveal that all of the proposed structures are dynamically stable. Additionally, ab initio molecular dynamics simulations verify the thermal stability of these structures even at elevated temperatures. The mechanical response of the Janus BiXY crystals in the elastic regime is investigated in terms of in-plane stiffness and the Poisson ratio, and the obtained results ascertain their mechanical flexibility. The piezoelectric stress and strain coefficient analysis demonstrates the appearance of strong out-of-plane piezoelectricity, which is comparable with the Janus transition metal dichalcogenide monolayers. The calculated electronic band structures reveal that except for BiTeF, all Janus BiXY monolayers are indirect band gap semiconductors, and their energy band gaps span from the infrared to the visible part of the optical spectrum. Subsequently, large Rashba spin splitting is observed in electronic band structures when the spin-orbit coupling is included. The obtained results point out Janus 2D BiXY structures as promising materials for a wide range of applications in nanoscale piezoelectric and spintronics fields.

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Section: E Electronic Propertiessupporting

confidence: 91%

First-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus BiXY ( X=S,Se,T

Varjovi

Durgun

2021

Phys. Rev. Materials

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“…Due to the geometry-dependent prominence of the Rashba effect, multiple avenues have been explored to tune its strength and effect on band edges, such as the application of electric fields, strain, pressure, and temperature modulation. − For example, Ju et al noted the tunability of Rashba spin splitting under electric fields and strain, where N III X VI systems exhibited tunable bandgaps insofar as the centrosymmetry of the lattice was broken . Similarly, using pressure modulation to vary the strength of the Rashba effect, Wang et al demonstrated an increase in the strength of direct transitions in an indirectly gapped perovskite system, which resulted in favorable performance for light absorption .…”

Section: Introductionmentioning

confidence: 99%

Probing Strain-Induced Effects on Performance of Low-Dimensional Hybrid Perovskites for Solar Energy Harvesting

Stanton

Gupta

2022

ACS Appl. Mater. Interfaces

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The application of strain to photovoltaics (PVs), thermoelectrics (TEs), and semiconductors often has substantial impacts on the fundamental properties governing the efficiency of these materials. In this work, we investigate two stable phases of hybrid organic–inorganic two-dimensional (2D) perovskites (2DPKs) and their response to the application of tensile and compressive strain of up to 5%. These 2D MAPbI3 analogues are known to exhibit strongly anisotropic properties and have been put forward as excellent candidates for application in mixed PV–TE devices. Our results, stemming from ab initio density functional theory calculations and investigation of transport properties through the Boltzmann transport equations, further elucidate the key properties contributing to the success of these materials. In particular, both the M1 and M2 phases exhibit stable structures between −5 and 5% biaxial strains. The M2 phase exhibits an excellent 23.8% power conversion efficiency under the application of 5% tensile strain. Furthermore, we analyze the effects of spin-orbit coupling on the band structures of both phases, revealing great potential for spintronic applications with the M2 phase, demonstrating Rashba coefficients up to 3.67 eV Å.

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“…The tensile strain leads to an increase in the energy for a bonding state and a reduction in the energy for an anti-bonding state. 49 We can first focus on the strain-free ZnSb monolayer and plot the partial charge densities for one conduction band state labeled as C 1 in Fig. 3(e) and two valence band states labeled as V 1 , V 2 in Fig.…”

Section: Resultsmentioning

confidence: 99%

Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain

et al. 2022

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Ideal strength and strain engineering of the Rashba effect in two-dimensional BiTeBr

Abstract: Achieving large and tunable Rashba effect is of great significance for advancing both the understanding and applications of spintronics. Two-dimensional nanostructures that are expected to sustain large mechanical deformation provide...

Cited by 16 publications

References 57 publications

First-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus BiXY ( X=S,Se,T

First-principles study on structural, vibrational, elastic, piezoelectric, and electronic properties of the Janus BiXY ( X=S,Se,T

Probing Strain-Induced Effects on Performance of Low-Dimensional Hybrid Perovskites for Solar Energy Harvesting

Direct band gap and anisotropic transport of ZnSb monolayers tuned by hydrogenation and strain

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