Emergence of high piezoelectricity along with robust electron mobility in Janus structures in semiconducting Group IVB dichalcogenide monolayers

Dimple, Dimple; Jena, Nityasagar; Rawat, Ashima; Ahammed, Raihan; Mohanta, Manish Kumar; Sarkar, Abir De

doi:10.1039/c8ta08781d

Cited by 152 publications

(87 citation statements)

References 79 publications

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“…Our obtained results are in good agreement with previous DFT calculations. 18,22 Also, we have calculated the charge density as shown in Fig. 1(b) and (c).…”

Section: Resultsmentioning

confidence: 99%

Electronic and optical properties of Janus ZrSSe by density functional theory

Tong

Tran

et al. 2019

RSC Adv.

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In the present work, we investigate systematically the electronic and optical properties of Janus ZrSSe using first-principles calculations. Our calculations demonstrate that the Janus ZrSSe monolayer is an indirect semiconductor at equilibrium. The band gap of the Janus ZrSSe is 1.341 eV using the Heyd-Scuseria-Ernzerhof hybrid functional, larger than the band gap of ZrSe 2 monolayer and smaller than that of ZrS 2 monolayer. Based on the analysis of the band edge alignment, we confirm that the Janus ZrSSe monolayer possesses photocatalytic activities that can be used in water splitting applications.While strain engineering plays an important role in modulating the electronic properties and optical characteristics of the Janus ZrSSe monolayer, the influence of the external electric field on these properties is negligible. The biaxial strain, 3 b , has significantly changed the band of the Janus ZrSSe monolayer, and particularly, the semiconductor-metal phase transition which occurred at 3 b ¼ 7%. The Janus ZrSSe monolayer can absorb light in both visible and ultraviolet regions. Also, the biaxial strain has shifted the first optical gap of the Janus ZrSSe monolayer. Our findings provide additional information for the prospect of applying the Janus ZrSSe monolayer in nanoelectronic devices, especially in water splitting technology.

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“…Our obtained results are in good agreement with previous DFT calculations. 18,22 Also, we have calculated the charge density as shown in Fig. 1(b) and (c).…”

Section: Resultsmentioning

confidence: 99%

Electronic and optical properties of Janus ZrSSe by density functional theory

Tong

Tran

et al. 2019

RSC Adv.

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“…4b), and the d 31 value of MoSTe increases from 0.030 to 0.447 pm V −1 (Fig. 4c) [96]. There are two kinds of Janus structures in group III monochalcogenide monolayers due to their four-atomic-layer structure, which is M 2 XX' and MM'X 2 .…”

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confidence: 86%

Recent Advances in Strain-Induced Piezoelectric and Piezoresistive Effect-Engineered 2D Semiconductors for Adaptive Electronics and Optoelectronics

et al. 2020

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HIGHLIGHTS • A comprehensive review of strain-engineered 2D semiconductors in electronics and optoelectronics. The basic theories and simulation studies of strain introduced piezoelectric effect and piezoresistive effect have been summarized. • The various experimental methods for study strain-engineered 2D semiconductors have been highlighted. • The applications of strain sensor, strain tuning the performance of photodetector and piezoelectric nanogenerator have been reviewed.

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“…It is proved that the electronic structures, topological properties, transport and piezoelectric properties of 2D materials can be effectively tuned by strain [15][16][17][18][19][20][21][22][23]36 . The biaxial strain can be simulated by a/a 0 or (a − a 0 )/a 0 , where a and a 0 are the strained and unstrained lattice constant, respectively.…”

Section: Electronic Structuresmentioning

confidence: 99%

“…Their electronic structures, heat transport and piezoelectric properties have been widely investigated [6][7][8][9][10][11][12][13][14][15][16] . It has been proved that the strain can effectively tune electronic structures, transport and piezoelectric properties of 2D materials [15][16][17][18][19][20][21][22][23] , which shows great potential for better use in the nanoelectronic, thermoelectric and piezoelectric applications. For example, both compressive and tensile strain can induce the semiconductor to metal transition in monolayer MoS 2 17 .…”

Section: Introductionmentioning

confidence: 99%

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Tuning the electronic structures and transport coefficients of Janus PtSSe monolayer with biaxial strain

Guo

Deng

2019

Journal of Applied Physics

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Due to their great potential in electronics, optoelectronics and piezoelectronics, Janus transition metal dichalcogenide (TMD) monolayers have attracted increasing research interest, the MoSSe of which with sandwiched S-Mo-Se structure has been synthesized experimentally. In this work, the biaxial strain dependence of electronic structures and transport properties of Janus PtSSe monolayer is systematically investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC). Calculated results show that SOC has a detrimental effect on power factor of PtSSe monolayer, which can be understood by considering SOC effects on energy bands near the Fermi level. With a/a0 from 0.94 to 1.06, the energy band gap firstly increases, and then decreases, which is due to the position change of conduction band minimum (CBM). It is found that compressive strain can increase the strength of conduction bands convergence by changing relative position of conduction band extrema (CBE), which can enhance n-type ZTe values. Calculated results show that compressive strain can also induce the flat valence bands around the Γ point near the Fermi level, which can lead to high Seebeck coefficient due to large effective masses, giving rise to better p-type ZTe values. The calculated elastic constants with a/a0 from 0.94 to 1.06 all satisfy the mechanical stability criteria, which proves that the PtSSe monolayer is mechanically stable in the considered strain range. Our works further enrich studies of Janus TMD monolayers, and can motivate farther experimental works.

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Emergence of high piezoelectricity along with robust electron mobility in Janus structures in semiconducting Group IVB dichalcogenide monolayers

Abstract: Pristine, semiconducting 1T-MX2 (M = Zr, Hf; X = S, Se, Te) monolayers are intrinsically centrosymmetric and non-piezoelectric. This inversion symmetry is broken in their Janus monolayer (non-centrosymmetric) structures, leading to a high degree of piezoelectricity.

Cited by 152 publications

References 79 publications

Electronic and optical properties of Janus ZrSSe by density functional theory

Electronic and optical properties of Janus ZrSSe by density functional theory

Recent Advances in Strain-Induced Piezoelectric and Piezoresistive Effect-Engineered 2D Semiconductors for Adaptive Electronics and Optoelectronics

Tuning the electronic structures and transport coefficients of Janus PtSSe monolayer with biaxial strain

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