Predicted Janus monolayer ZrSSe with enhanced n-type thermoelectric properties compared with monolayer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">ZrS</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Guo, San‐Dong; Li, Yongfeng; Guo, Xiao-Shu

doi:10.1016/j.commatsci.2019.01.035

Cited by 73 publications

(30 citation statements)

References 61 publications

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“…This result is in good agreement with previous calculations. 18 From Fig. 4 , we can see that at the equilibrium state, the conduction band minimum (CBM) is located at the M-point, while the valence band maximum (VBM) is located at the Γ-point.…”

Section: Resultsmentioning

confidence: 97%

“…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%

“…Using first-principles calculations, Guo and co-workers show that the Janus ZrSSe, an indirect semiconductor, is mechanically and dynamically stable. 18 Janus ZrSSe may possess photocatalytic activities due to its high asymmetric arrangement. 15 Also, the breaking of the inversion symmetry in the Janus structure of ZrSSe leads to a significant change in its piezoelectricity.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Resultsmentioning

confidence: 97%

“…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%

Section: Introductionmentioning

confidence: 99%

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Electronic and optical properties of Janus ZrSSe by density functional theory

Tong

Tran

et al. 2019

RSC Adv.

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“…Thermal conductivity κ can be calculated from the heating power and temperature difference ∆T from the sample geometry as P = κ•(w•t/l)•∆T, where w is width, t is thickness, and l is length, respectively. The ZT is an index of efficient thermoelectric material, but ZT value is inversely proportional to thermal conductivity κ [48,49]. Figure 4d shows the ZT values of the ZrS 2−x Se x series from 20 to 300 K. The ZT values of all samples increase when the temperature is increased, while thermal conductivity κ decreases when the temperature is raised (see Figure 4c).…”

Section: Transport and Thermoelectric Propertiesmentioning

confidence: 98%

Optical and Thermoelectric Properties of Surface-Oxidation Sensitive Layered Zirconium Dichalcogenides ZrS2−xSex (x = 0, 1, 2) Crystals Grown by Chemical Vapor Transport

Herninda

2020

Crystals

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In this work, structure, optical, and thermoelectric properties of layered ZrS2−xSex single crystals with selenium composition of x = 0, 1, and 2 were examined. Single crystals of zirconium dichalcogenides layer compounds were grown by chemical vapor transport method using I2 as the transport agent. X-ray diffraction (XRD) and high-resolution transmission electron microscope (HRTEM) results indicated that ZrS2−xSex (x = 0, 1, and 2) were crystalized in hexagonal CdI2 structure with one-layer trigonal (1T) stacking type. X-ray photoelectron and energy dispersive X-ray measurements revealed oxidation sensitive behavior of the chalcogenides series. Transmittance and optical absorption showed an indirect optical gap of about 1.78 eV, 1.32 eV, and 1.12 eV for the ZrS2−xSex with x = 0, 1, and 2, respectively. From the result of thermoelectric experiment, ZrSe2 owns the highest figure-of merit (ZT) of ~0.085 among the surface-oxidized ZrS2−xSex series layer crystals at 300 K. The ZT values of the ZrS2−xSex (x = 0, 1, and 2) series also reveal increase with the increase of Se content owing to the increase of carrier concentration and mobility in the highly Se-incorporated zirconium dichalcogenides with surface states.

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“…36–38 The lattice thermal conductivities of the Janus MSSe (M = Mo, Zr, Pt, Sn, Hf) monolayers calculated by the phonon Boltzmann equation were much lower than those of other mirror-symmetric TMDs. 39–43…”

Section: Introductionmentioning

confidence: 99%