Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides

Xia, Congxin; Xiong, Wenqi; Du, Juan; Wang, Tianxing; Peng, Yuting; Li, Jingbo

doi:10.1103/physrevb.98.165424

Cited by 253 publications

(206 citation statements)

References 59 publications

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“…As a result, a vertical dipole moment of 0.64 D (1.11 D) pointing from I to Br (Cl) occurs, which is larger than that in the Janus TMDs monolayers (0.17-0.38 D). [38] The in-plane dipole moment of the Janus Cr 2 I 3 X 3 monolayer is small, which can be neglected. For example, the in-plane dipole moment of Cr 2 I 3 Br 3 is 1.9 × 10 −4 D along [ monolayer is a typical HSC, where the VBM and CBM come from the same spin channels.…”

Section: Wwwadvelectronicmatdementioning

confidence: 99%

Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr₂I₃X₃ (X = Br, Cl) Monolayers

Zhang

Wang

2019

Adv Elect Materials

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selection rules have been predicted in the 2H-phase TMDs due to the space inversion asymmetry. [9] The Janus monolayers are a new class of 2D materials with the mirror structure asymmetry, which can be formed by replacing an atomic layer of monolayer with other atoms. Since the discovery of Janus graphene, [10] the 2D Janus materials have attracted tremendous interest. [11-15] The Janus TMDs MXY (M = Mo, W; X, Y = S, Se, Te; X ≠ Y) monolayers show intrinsic dipole and piezoelectric effects. [12] The piezoelectric coefficients of Janus NN′X 2 (N, N′ = Ga, In; N ≠ N'; X = S, Se, Te) can be increased up to over four times of the maximum value in the perfect monolayers. [13] Moreover, the Rashba-type spin splitting induced by spin-orbit coupling (SOC) and tunable carrier mobility appear in the Janus MoSSe monolayer. [14,15] Obviously, 2D Janus MXY and NN′X 2 monolayers with the structure symmetry breaking have potential applications in piezoelectric and electronic devices. The few layer Janus MoSSe and TiSO (ZrSO, HfSO) monolayers have suitable band gaps and optimal redox potentials for water splitting, which provide numerous opportunities for photocatalysts. [11,15] For Janus TMDs materials, Lu et al. have first grown the Janus MoSSe structure by selenizing the MoS 2 monolayer. [16] Zhang et al. also synthesized a Janus MoSSe monolayer by substituted sulfurization reaction for MoSe 2 monolayer. [17] The successful synthesis and novel properties of the 2D Janus materials could promote the development of nanoscale devices, such as the ultra-sensitive detectors, field-effect transistors, and sensors. [18] However, few results on the 2D Janus materials with intrinsic magnetism are reported, which limit the applications of 2D Janus monolayers in the low-dimensional spintronic devices. Among the 2D intrinsic magnetic materials that can be experimentally reported (VSe 2 , FePS 3 , MnPSe 3 , Cr 2 Ge 2 Te 6 , CrI 3 , etc.), [19-23] the CrI 3 monolayer with a Curie temperature (T C) of 45 K has been extensively studied due to its fascinating magnetic properties. [24-27] The 2D CrI 3 monolayer is ferromagnetic (FM), but the CrI 3 bilayer has the antiferromagnetic (AFM) interlayer order, where the magnetic properties can be manipulated by the gate voltage or magnetic field. [24-27] Strain is an effective approach to modulate the electronic structure and magnetic properties of the low-dimensional materials due Two-dimensional (2D) Janus monolayers with mirror asymmetry have been found to possess extraordinary physical characteristics, meaning they could find applications in optoelectronic, electronic, and electromechanical devices. However, 2D Janus materials with intrinsic magnetism are rare. The electronic structure and magnetic properties of Janus Cr 2 I 3 X 3 (X = Br, Cl) monolayers are investigated by first-principles calculations. Janus Cr 2 I 3 X 3 monolayers are an indirect band gap semiconductor with good stability, intrinsic ferromagnetism, and electric polarization. Cr 2 I 3 Br 3 monolayer is a half semiconductor with...

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Section: Wwwadvelectronicmatdementioning

confidence: 99%

Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr₂I₃X₃ (X = Br, Cl) Monolayers

Zhang

Wang

2019

Adv Elect Materials

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“…Unlike the conventional TMDs, Janus TMDs can break the intrinsic in‐plane symmetry and out‐of‐plane mirror symmetry directly, resulting in enhanced in‐plane piezoelectricity and additional out‐of‐plane piezoelectricity . The structural and electronic properties of 2D Janus TMDs showed that MXY (M=Mo/W; X, Y=Se, Te, S; X≠Y) possess desirable energy gaps and high stability . ZrSeS and HfSeS monolayers are suitable candidates for nanoscale electronics due to the high carrier mobility .…”

Section: Introductionmentioning

confidence: 99%

Vacancy‐Induced Oxygen Reduction Activity in Janus Transition Metal Dichalcogenides

Meng

Gao

et al. 2020

ChemElectroChem

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In the past few years, transition metal dichalcogenides (TMDs) have attracted extensive attention in the development of oxygen reduction reaction (ORR) catalysts. Herein, a new family of TMDs, Janus TMDs, as ORR catalyst has been investigated by employing the density functional methods. Our results indicated that the pristine Janus TMDs (MoXY, X, Y=S, Se, Te; X≠Y) and MoXY with X vacancy have poor ORR activity. In contrast, MoXY with Mo vacancy, i. e., MoXY‐SV‐Mo are good ORR catalysts due to the moderate adsorption strength of the ORR intermediates. In particular, MoSeS‐SV‐Mo possess the highest ORR activity with a low overpotential of 0.51 V. In addition, the ORR activity is slightly improved under tensile strain, while the compressive strain reduces the ORR activity. These results demonstrated that creating Mo vacancy in MoXY can modulate the ORR activity of Janus TMDs effectively.

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“…Because of the structural and chemical similarity, the band gaps of Janus 2D TMDCs are normally among the values of their parent materials [9,12,32]. The efficiency of light absorption is defined as [31]:…”

Section: Utilization Of Sunlightmentioning

confidence: 99%

“…This will substantially enhance the light utilization efficiency. Motivated by these beneficial properties, a large number of 2D Janus single layers (SLs) and bilayers (BLs) have been designed for the application of photocatalytic water splitting, such as III 2 XY (III = Ga and In; X, Y = S, Se, and Te, and X ̸ = Y) SLs [7,8], MXY (M = Mo, W) SL and BL [9][10][11][12][13], ScXY SLs [14], PtSSe SL and BL [15], and MXZ (M = Zr, and Hf; X = S and Se; Z = O and S; X ̸ = Z) SLs [16]. Based on the reaction mechanism, photocatalytic water splitting can be divided into four steps (see figure 1(b)): (1) adsorption of water molecules, (2) utilization of sunlight, (3) charge separation and transport, and (4) surface hydrogen evolution reaction (HER) and oxygen evolution reaction (OER).…”

Section: Introductionmentioning

confidence: 99%

Janus transition metal dichalcogenides: a superior platform for photocatalytic water splitting

et al. 2020

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Janus two-dimensional (2D) materials, referring to the layers with different surfaces, have attracted intensive research interest due to the unique properties induced by symmetry breaking, and promising applications in energy conversion. Based on the successful experimental synthesis of Janus transition metal dichalcogenides (TMDC), here we present a review on their potential application in photocatalytic overall water splitting, from the perspectives of the latest theoretical and experimental progress. Four aspects which are related to photocatalytic reaction, including the adsorption of water molecules, utilization of sunlight, charge separation and transport, and surface chemical reactions have been discussed, and it is concluded that the Janus structures have better performances than symmetric TMDCs. At the end of this review, we raise further challenges and possible future research directions for Janus 2D materials as water-splitting photocatalysts.

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Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides

Cited by 253 publications

References 59 publications

Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr₂I₃X₃ (X = Br, Cl) Monolayers

Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr₂I₃X₃ (X = Br, Cl) Monolayers

Vacancy‐Induced Oxygen Reduction Activity in Janus Transition Metal Dichalcogenides

Janus transition metal dichalcogenides: a superior platform for photocatalytic water splitting

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Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides

Cited by 253 publications

References 59 publications

Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr2I3X3 (X = Br, Cl) Monolayers

Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr2I3X3 (X = Br, Cl) Monolayers

Vacancy‐Induced Oxygen Reduction Activity in Janus Transition Metal Dichalcogenides

Janus transition metal dichalcogenides: a superior platform for photocatalytic water splitting

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Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr₂I₃X₃ (X = Br, Cl) Monolayers

Spin‐Dependent Electronic Structure and Magnetic Anisotropy of 2D Ferromagnetic Janus Cr₂I₃X₃ (X = Br, Cl) Monolayers