Band engineering of XBi (X = Si, Ge, Sn, and Pb) single layers via strain and surface chemical-modulation

Li, Mingyang; Gong, Lei; Li, Wenzhong; Zhang, Meng-Long; He, Yao; Cao, Chao

doi:10.1016/j.apsusc.2020.148268

Cited by 7 publications

(6 citation statements)

References 39 publications

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“…According to the results it has been observed that the ZnI 2 monolayer behave as a semiconductor having an indirect bandgap under PBF and HSE06 methods and values of bandgaps are 2.018eV and 2.94eV, respectively. M. Y. Liu et al [34] have proposed a new class of 2D materials XBi (where X=Si, Ge, Sn, and Pb) along with the metal monochalogenide structure to provide tunable orbital properties. It has been found that the spin-orbit coupling shifts the SnBi electronics properties from semiconductor to metal, and the applied strain can lead toward a novel Dirac electronic state.…”

Section: Related Workmentioning

confidence: 99%

Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer

Kaushal

Chaudhary

Khanna

2021

Silicon

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The present work is based on the computational study of MoS 2 monolayer and effect of tensile strain on its atomic level structure. The bandgap for MoS 2 monolayer, defected MoS 2 monolayer and Silicon-doped monolayer are 1.82 eV (direct bandgap), 0.04 (indirect bandgap) and 1.25eV (indirect bandgap), respectively. The impact of tensile strain (0-0.7%) on the bandgap and effective mass of charge carriers of these three MoS 2 structure has been investigated. The bandgap decrease of 5.76%, 31.86% and 6.03% has been observed in the three structures for biaxial strain while the impact of uniaxial strain is quite low.The impact of higher temperature on the bandgap under biaxial tensile strain has been also analyzed in this paper. These observations are extremely important for 2D material-based research for electronic applications.

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Section: Related Workmentioning

confidence: 99%

Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer

Kaushal

Chaudhary

Khanna

2021

Silicon

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“…Janus XGeSiY monolayers possess higher cohesive energy than other Janus IV−V group monolayers, including X 2 PAs and XSn 2 Y monolayers. 28,30 Considering Si and Ge are elements of the same main group and have similar physical properties, the possibility of forming Si−Ge alloys in Janus XGeSiY is high. Therefore, we construct alloyed Janus AsGeSiAs, AsGeSiBi monolayer structures, which are shown in Figure S1.…”

Section: ■ Calculation Methodsmentioning

confidence: 99%

“…Applying biaxial strain can effectively improve the electronic properties of IV−V compounds. 27,28 Lin et al systematically investigated the stability and electronic structure of a new class of two-dimensional IV−V compounds using first-principle calculations. 29 They observed an indirect-to-direct bandgap transition under biaxial strain.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Their results indicated that the binary structures of hexagonally symmetric IV–V compounds are dynamically stable with a wide bandgap of 0.35–5.14 eV, which makes the compounds promising for photocatalytic hydrolysis. Applying biaxial strain can effectively improve the electronic properties of IV–V compounds. , Lin et al systematically investigated the stability and electronic structure of a new class of two-dimensional IV–V compounds using first-principle calculations . They observed an indirect-to-direct bandgap transition under biaxial strain.…”

Section: Introductionmentioning

confidence: 99%

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Structural and Electronic Properties of Two-Dimensional Janus XGeSiY (X, Y = P, As, Sb, and Bi) Monolayers: A First-Principles Study

Mao

Yang

2023

ACS Appl. Electron. Mater.

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Herein, the dynamical stability and electronic, optical, and transport properties of Janus two-dimensional (2D) XGeSiY (X and Y = P, As, Sb, and Bi) monolayers are investigated based on first-principles calculations. The stability of 16 Janus configurations of XGeSiY monolayers, except the BiGeSiP monolayer, is validated via the study on cohesion energies and phonon spectra. Based on varying structural stacking configurations, XGeSiY monolayers can exhibit a direct or indirect bandgap. Janus XGeSiY monolayers can exhibit significant optical absorption with a broad spectrum ranging from infrared to ultraviolet regions. The carrier mobilities of the studied systems are highly anisotropic. In stable Janus XGeSiY monolayers, the mobility of electrons is considerably higher than that of holes. These results imply that Janus XGeSiY monolayers can be considered as potential applied electronic materials for next-generation optoelectronics.

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“…One of the major challenges is, realising large band gaps which would make room temperature applications of 2D TI materials viable. This has been well addressed by the functionalization of monolayers of group IV, V Xene's and MXene's etc., which leads to the -pz orbital saturation and enhancement of the SOC by virtue of orbital filtering effects (OFE) 7, 13,[22][23][24][25][26][27][28][29][30] . For example, it was experimentally shown that halogenation of Bi monolayers can host non-trivial TI states but, these states are quite sensitive due to their strong hybridizations with the substrates 31 .…”

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confidence: 99%

Functionalized Tellurene; a candidate large-gap 2D Topological Insulator

Sattigeri,

Jha

2021

Preprint

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The discovery of group IV and V elemental Xene's which exhibit topologically non-trivial characters natively in their honeycomb lattice structure (HLS) has led to extensive efforts in realising analogous behaviour in group VI elemental monolayers. Although; it was theoretically concluded that group VI elemental monolayers cannot exist as HLS but recent experimental evidence suggests otherwise. In this letter we report that, HLS of group VI elemental monolayer (such as, Tellurene) can be realised to be dynamically stable when functionzalised with Oxygen. The functionalization leads to, peculiar orbital filtering effects (OFE) and broken spatial inversion symmetry which gives rise to the non-trivial topological character. The exotic quantum behaviour of this system is characterized by, spin-orbit coupling induced large-gap ≈ 0.36 eV with isolated Dirac cone along the edges indicating perspective room temperature spin-transport applications. Further investigations of spin Hall conductivity and the Berry curvatures unravel high conductivity as compared to previously explored Xene's. The non-trivial topological character is quantified in terms of the Z 2 invaraint as ν = 1 and Chern number C = 1. Also, for practical purposes, we report that, hBN/TeO/hBN quantum-wells can be strain engineered to realize a sizable nontrivial gap (≈ 0.11 eV). We finally conclude that, functionalization of group VI elemental monolayer with Oxygen gives rise to, exotic quantum properties which are robust against surface oxidation and degradations while providing viable electronic degrees of freedom for spintronic applications.

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Band engineering of XBi (X = Si, Ge, Sn, and Pb) single layers via strain and surface chemical-modulation

Cited by 7 publications

References 39 publications

Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer

Effect of Tensile Strain on Performance Parameters of Different Structures of MoS2 Monolayer

Structural and Electronic Properties of Two-Dimensional Janus XGeSiY (X, Y = P, As, Sb, and Bi) Monolayers: A First-Principles Study

Functionalized Tellurene; a candidate large-gap 2D Topological Insulator

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