Strain engineering the structures and electronic properties of Janus monolayer transition-metal dichalcogenides

Liu, Huating; Huang, Zongyu; He, Chaoyu; Wu, Yanbing; Xue, Lin; Tang, Chao; Qi, Xiang; Zhong, Jianxin

doi:10.1063/1.5041486

Cited by 42 publications

(38 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…46−50 Similarly, the calculated directgaps of WSSe and WSTe are 1.72 and 1.23 eV, which are also agreed with earlier reported values. 51 The band gaps for the HSE06 functional (see Figure S3 in Supporting Information) are 2.15 eV for WSSe, which is very close to the previously reported values 2.07 and 1.71 eV for WSTe, which also agrees with the pristine value 1.56 eV. 30,52 The Janus TMD monolayers WSSe and WSTe have a semiconductor nature as presented in Table 2.…”

Section: ■ Computational Methodssupporting

confidence: 85%

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)

Patel

Singh

Sonvane

et al. 2020

ACS Appl. Mater. Interfaces

148

View full text Add to dashboard Cite

In the present work, Janus monolayers WSSe and WSTe are investigated by combining first-principles calculations and semiclassical Boltzmann transport theory. Janus WSSe and WSTe monolayers show a direct band gap of 1.72 and 1.84 eV at K-points, respectively. These layered materials have an extraordinary Seebeck coefficient and electrical conductivity. This combination of high Seebeck coefficient and high electrical conductivity leads to a significantly large power factor. In addition, the lattice thermal conductivity in the Janus monolayer is found to be relatively very low as compared to the WS 2 monolayer. This leads to a high figure of merit (ZT) value of 2.56 at higher temperatures for the Janus WSTe monolayer. We propose that the Janus WSTe monolayer could be used as a potential thermoelectric material due to its high thermoelectric performance. The result suggests that the Janus monolayer is a better candidate for excellent thermoelectric conversion.

show abstract

Section: ■ Computational Methodssupporting

confidence: 85%

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)

Patel

Singh

Sonvane

et al. 2020

ACS Appl. Mater. Interfaces

148

View full text Add to dashboard Cite

show abstract

“…Up to now, 1H Janus TMD crystals, such as MoS 2 and MoTe 2 , have been extensively investigated by first-principles calculations [25][26][27][28][29][30]. This crystal phase has been particularly taken into consideration in the studies due to the fact that it is a common crystalline form of monolayer TMDs and being the structure realized in the experiment.…”

Section: Introductionmentioning

confidence: 99%

Electronic, vibrational, elastic, and piezoelectric properties of monolayer Janus MoSTe phases: A first-principles study

2019

View full text Add to dashboard Cite

By performing density functional theory based first-principles calculations, the electronic, vibrational, elastic, and piezoelectric properties of two dynamically stable crystal phases of monolayer Janus MoSTe, namely 1H -MoSTe and 1T -MoSTe, are investigated. Vibrational frequency analysis reveals that the other possible crystal structure, 1T -MoSTe, of this Janus monolayer does not exhibit dynamical stability. The 1H -MoSTe phase is found to be an indirect band-gap semiconductor while 1T -MoSTe is predicted as small-gap semiconductor. Notably, in contrast to the direct band-gap nature of monolayers 1H -MoS 2 and 1H -MoTe 2 , 1H -MoSTe is found to be an indirect gap semiconductor driven by the induced surface strains on each side of the structure. The calculated Raman spectrum of each structure shows unique character enabling us to clearly distinguish the stable crystal phases via Raman measurements. The systematic piezoelectric stress and strain coefficient analysis reveals that out-of-plane piezoelectricity appears in 1H -MoSTe and the noncentral symmetric 1T -MoSTe has large piezoelectric coefficients. Static total-energy calculations show clearly that the formation of 1T -MoSTe is feasible by using 1T -MoTe 2 as a basis monolayer. Therefore, we propose that the Janus MoSTe structure can be fabricated in two dynamically stable phases which possess unique electronic, dynamical, and piezoelectric properties.

show abstract

“…Two-dimensional TMDs crystals, such as H-MoS 2 and H-MoTe 2 have been extensively studied by experiment and first-principles calculations [1][2][3][4][5][6]. Two-dimensional (2D) Janus materials are a new class of materials with unique physical, chemical, and quantum properties [7].…”

Section: Introductionmentioning

confidence: 99%

Carrier mobilities of Janus transition metal dichalcogenides monolayers studied by Born effective charge and first-principles calculation

Hu¹,

Rao²,

Luo³

et al. 2022

Preprint

View full text Add to dashboard Cite

show abstract

Strain engineering the structures and electronic properties of Janus monolayer transition-metal dichalcogenides

Cited by 42 publications

References 44 publications

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)

High Thermoelectric Performance in Two-Dimensional Janus Monolayer Material WS-X (X = Se and Te)

Electronic, vibrational, elastic, and piezoelectric properties of monolayer Janus MoSTe phases: A first-principles study

Carrier mobilities of Janus transition metal dichalcogenides monolayers studied by Born effective charge and first-principles calculation

Contact Info

Product

Resources

About