Stabilizing XPbI3 (X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2 deposition

Hui, Robin Chang Yee; Yeoh, Keat Hoe; Lim, Thong Leng; Lim, Kok‐Geng; Tuh, Moi Hua

doi:10.1039/d1nj04984d

Cited by 4 publications

(3 citation statements)

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“…The emergence of graphene [3], a monolayer of carbon atoms with numerous remarkable physical and electrical characteristics, have catalyzed to the discoveries of two-dimensional (2D) materials such as the graphene alike arsenene [4], germanene [5], silicene [6], stanene [7], black phosphorus [8], Janus monolayers (SnSSe, MoSSe, WSSe and PtSSe) [9][10][11] and transition metal dichalcogenides (TMDs) (Ag 2 Se, Ag 2 Te, MoS 2 , MoSe 2 , MoTe 2 , NbSe 2 , WS 2 , WSe 2 , PtS 2 and PtSe 2 ) [12][13][14][15][16]. Akin to graphene, these monolayers can be synthesized using typical chemical and mechanical exfoliation approaches [17].…”

Section: Introductionmentioning

confidence: 99%

Boosting the solar conversion efficiency of MoSe₂/PtX₂ (X = O, S) vdW heterostructure by strain and electric field engineering

Chang¹,

Yeoh²,

Jiang³

et al. 2022

Phys. Scr.

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Vertically stacking two-dimensional materials via weak van der Waals (vdW) forces is an effective strategy for modulating optoelectronic performance of materials. To accelerate more novel MoSe2-based heterostructure design, the interlayer coupling effect in MoSe2/PtX2 (X = O, S) heterostructure has been systematically studied, from the atomic structure to the electronic and optical properties, on the basis of first-principles calculations and BSE model with scissor inclusion. Density functional theory (DFT) calculations unveil a type-II indirect bandgap measuring between 0.85 and 0.91 eV at HSE06 level, with Bader and charge density difference analyses suggesting occurrence of charge redistributions at the interface and electrons diffusion from MoSe2 to PtX2 layers, driven by large band offsets. The thermodynamic and thermal stabilities of the heterostructures are demonstrated by the negative binding energy and AIMD simulation. The heterostructure interface is influenced by the weak vdW coupling with an equilibrium interlayer distance of 3.01 to 3.08 Å and binding energy of -5.5 to -11.2 meV Å-2, indicating an exothermic process and steady adhesion at the interface. Reasonable lattice mismatch that ranges from 1.5 to 4.7% between the vdW heterostructure and separate monolayers suggests good structure compatibility. The optical performance of the heterostructure was examined using the real and imaginary components of dielectric function, where enhanced light absorption of 104-105 cm-1 and prominent peaks are observed encompassing the infrared to ultraviolet domains. Record high spectroscopic limited maximum efficiency (SLME) of ~33% was also predicted. The absorption strength of MoSe2/PtO2 and MoSe2/PtS2 enhances with increasing negative external electric field (Eext) and compressive strain, individually, inferring their optical properties modulation by Eext and biaxial strain. Both heterostructures present high carrier mobility up to 1322.98 cm2 V-1 s-1 in zigzag direction.

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Section: Introductionmentioning

confidence: 99%

Boosting the solar conversion efficiency of MoSe₂/PtX₂ (X = O, S) vdW heterostructure by strain and electric field engineering

Chang¹,

Yeoh²,

Jiang³

et al. 2022

Phys. Scr.

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“…In this context, the Ag 2 Se monolayer has emerged as a promising optoelectronic material due to its unique electronic and optical properties. [3][4][5] It possesses a direct bandgap, which makes it suitable for applications in optoelectronics, such as solar cells, photodetectors and lightemitting diodes. However, its photocatalytic properties are still not fully understood and require further investigation.…”

Section: Introductionmentioning

confidence: 99%

Forecasting the unrevealed surface-controlled photocatalytic water splitting in two-dimensional Ag₂Se with ultrafast carrier mobility: a first-principles study

Hui

Yeoh

Jiang

et al. 2023

Catal. Sci. Technol.

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“…This is because of the high surface area and short diffusion length , that they offer. Increased electron–hole separation, high mobility of photogenerated charge carriers, and a low recombination rate are just a few of the outstanding features of nanostructured 2D materials − that have garnered a lot of attention. In most applications, however, the purest form would be too inefficient to demonstrate gains in efficiency.…”

Section: Introductionmentioning

confidence: 99%

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

et al. 2023

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Earth-abundant silicon-, phosphorus-, and sulfur-related compounds are crucial for optoelectronic application. Specifically, experimentally proven monolayer SiP has attracted a great deal of attention in above listed field owing to its unique properties but is plagued with challenges such as photocorrosion and poor charge separation. Moreover, theoretical understanding on the relationship of the interface and photocatalytic activity in SiP-based chemicals is not well understood. In this work, hybrid functional first-principles calculations were used to explore the photocatalytic hydrogen evolution activity of SiP–PtS2 heterostructure. Further examination of phonon, ab initio molecular dynamics (AIMD), and elastic property simulations confirms its dynamical stability. Its computed band gap of 1.59 eV is suitable for maximizing solar energy conversion efficiency, with noticeable strong absorption coefficients of 105 cm–1 order across visible–ultraviolet domains, asymmetric decent carrier mobility (∼103 cm2 V–1 s–1), and low exciton binding energy (0.56 eV). Differences in charge density and Bader and Mulliken population analyses reveal that charge flows from the SiP to the PtS2 layers, performing the dual functions of segregating photoinduced charge carriers and increasing their lifetimes. The relative band alignment of the monolayers promotes a spatial separation of the charges. An important feature of this heterostructure is that the band edges cross the water redox potential at pH of 0 upon −2% of compressive biaxial straining, with ΔG for hydrogen evolution reaction (HER) barrier lower than −0.2 eV. The quadratic relationship between biaxial strain and atomic energy indicates that both the system and strains are elastic. Redox thermodynamic analysis predicts facile hydrogen production on the heterostructure. In particular, the calculated maximum solar power conversion efficiency (PCE) and solar-to-hydrogen (STH) efficiency can reach 22.9 and 23.8%, respectively.

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Stabilizing XPbI₃ (X = MA, FA and Cs) cubic perovskites by monolayer Ag₄Se₂ deposition

Abstract: Organometallic and inorganic halide cubic perovskites with their band gap tunability are favorable materials for various potential optoelectronic applications, but unfortunately suffer from notorious phase transition when temperature changes. While...

Cited by 4 publications

References 40 publications

Boosting the solar conversion efficiency of MoSe₂/PtX₂ (X = O, S) vdW heterostructure by strain and electric field engineering

Boosting the solar conversion efficiency of MoSe₂/PtX₂ (X = O, S) vdW heterostructure by strain and electric field engineering

Forecasting the unrevealed surface-controlled photocatalytic water splitting in two-dimensional Ag₂Se with ultrafast carrier mobility: a first-principles study

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

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Stabilizing XPbI3 (X = MA, FA and Cs) cubic perovskites by monolayer Ag4Se2 deposition

Abstract: Organometallic and inorganic halide cubic perovskites with their band gap tunability are favorable materials for various potential optoelectronic applications, but unfortunately suffer from notorious phase transition when temperature changes. While...

Cited by 4 publications

References 40 publications

Boosting the solar conversion efficiency of MoSe2/PtX2 (X = O, S) vdW heterostructure by strain and electric field engineering

Boosting the solar conversion efficiency of MoSe2/PtX2 (X = O, S) vdW heterostructure by strain and electric field engineering

Forecasting the unrevealed surface-controlled photocatalytic water splitting in two-dimensional Ag2Se with ultrafast carrier mobility: a first-principles study

Strain-Induced SiP–PtS2 Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion

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Stabilizing XPbI₃ (X = MA, FA and Cs) cubic perovskites by monolayer Ag₄Se₂ deposition

Boosting the solar conversion efficiency of MoSe₂/PtX₂ (X = O, S) vdW heterostructure by strain and electric field engineering

Boosting the solar conversion efficiency of MoSe₂/PtX₂ (X = O, S) vdW heterostructure by strain and electric field engineering

Forecasting the unrevealed surface-controlled photocatalytic water splitting in two-dimensional Ag₂Se with ultrafast carrier mobility: a first-principles study

Strain-Induced SiP–PtS₂ Heterostructure with Fast Carrier Transport for Boosted Photocatalytic Hydrogen Conversion