First principles study of optical properties of molybdenum disulfide: From bulk to monolayer

Hieu, Nguyen N.; Ilyasov, V. V.; Vu, Tuan V.; Poklonski, N. A.; Phuc, Huynh V.; Phuong, Le T.T.; Hoi, Bui D.; Nguyen, Chuong V.

doi:10.1016/j.spmi.2018.01.012

Cited by 37 publications

(16 citation statements)

References 41 publications

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“…In Fig. 3a, the MoS 2 response to the incident light shows a high degree of anisotropic in the infrared regions up to the beginning of ultraviolet (E < 8 eV) and isotropic at higher energies, which are in a good agreement with previous studies [16,43,44].…”

Section: Optical Propertiessupporting

confidence: 90%

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

et al. 2019

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Using the first principle calculations, the structural, electronic and optical properties of the monolayer graphene-like MoX 2 sheet are calculated. Our results show that the chalcogenide atoms in the stability and the lattice parameters of the MoX 2 sheet have a key role, although it is known that the electronic properties are more dependent on the metal atoms in these sheets. Our data also confirm semiconductor behavior of the MoX 2 monolayers with direct band gap for S, Se and Te chalcogenides. Compared with the bulk compounds, they have similar structural properties but represent unique electronic and optical properties that can be used in nano-devices, nano-electronics and so on. In this work, the investigation of the chalcogenide atoms role in modifying the optical properties of these single-layer sheets, such as absorption and refraction coefficients, is carried out; the dielectric constant plays an important role. We also try to study the possibility of using these compounds on the solar energy industries and optical devices.

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Section: Optical Propertiessupporting

confidence: 90%

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

et al. 2019

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“…Furthermore, the maximum peak of I(o) could reach up to 1 Â 10 6 at 8.53 eV and 9.71 eV for Janus MoSeTe in 2H and 1T phases, respectively, implying high efficiency in the utilization of solar energy. Compared with the absorption coefficients (o1 Â 10 6 ) of MoS 2 50 and MoSSe, 51 we found that the obtained values are slightly larger than those of TMD materials. Besides, the obtained results are comparable to the values of MoSe 2 and MoTe 2 , as shown in Fig.…”

Section: Optical Properties Of the Janus Mosete Monolayermentioning

confidence: 54%

An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Yang

Singh

et al. 2019

J. Mater. Chem. C

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Motivated by the extraordinary physical and chemical properties of Janus transition-metal dichalcogenides (TMDs) due to the change of the crystal field originating from their asymmetry structures, the electronic and optical properties of the MoSeTe monolayer in 2H and 1T phases are systematically studied by first-principles calculations, and a detailed comparison with the parental MoSe2 and MoTe2 monolayer is made.

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“…21 Several theoretical studies are in progress, focusing on the physical and chemical properties of 2D MoS 2 under different applied elds using an ab initio approach. [22][23][24][25] Besides the above mentioned functional properties, TMDs have interesting thermoelectric properties which can be utilized in emerging energy harvest applications. [26][27][28][29] Thermoelectric materials have potential technological importance in converting industrial waste heat into electrical energy and vice versa.…”

Section: Introductionmentioning

confidence: 99%

Electronic properties and low lattice thermal conductivity (κ_l) of mono-layer (ML) MoS₂: FP-LAPW incorporated with spin–orbit coupling (SOC)

Laref

et al. 2020

RSC Adv.

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First principles study of optical properties of molybdenum disulfide: From bulk to monolayer

Cited by 37 publications

References 41 publications

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Electronic properties and low lattice thermal conductivity (κ_l) of mono-layer (ML) MoS₂: FP-LAPW incorporated with spin–orbit coupling (SOC)

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First principles study of optical properties of molybdenum disulfide: From bulk to monolayer

Cited by 37 publications

References 41 publications

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

Structural, electronic and optical properties of graphene-like nano-layers MoX2(X:S,Se,Te): DFT study

An emerging Janus MoSeTe material for potential applications in optoelectronic devices

Electronic properties and low lattice thermal conductivity (κl) of mono-layer (ML) MoS2: FP-LAPW incorporated with spin–orbit coupling (SOC)

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Product

Resources

About

Electronic properties and low lattice thermal conductivity (κ_l) of mono-layer (ML) MoS₂: FP-LAPW incorporated with spin–orbit coupling (SOC)