Computational mining of photocatalysts for water splitting hydrogen production: two-dimensional InSe-family monolayers

Peng, Qiong; Xiong, Rui; Sa, Biswanath; Zhou, Jian; Wen, Cuilian; Wu, Bo; Anpo, Masakazu; Sun, Zhimei

doi:10.1039/c7cy00090a

Cited by 135 publications

(122 citation statements)

References 65 publications

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“…The structural and electronic parameters for monolayer InSe are listed in Table 1 and are in good agreement with previous work [29,[33][34][35]. Table 1.…”

Section: Structuresupporting

confidence: 87%

Monte Carlo Study of Electronic Transport in Monolayer InSe

et al. 2019

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The absence of a band gap in graphene makes it of minor interest for field-effect transistors. Layered metal chalcogenides have shown great potential in device applications thanks to their wide bandgap and high carrier mobility. Interestingly, in the ever-growing library of two-dimensional (2D) materials, monolayer InSe appears as one of the new promising candidates, although still in the initial stage of theoretical studies. Here, we present a theoretical study of this material using density functional theory (DFT) to determine the electronic band structure as well as the phonon spectrum and electron-phonon matrix elements. The electron-phonon scattering rates are obtained using Fermi’s Golden Rule and are used in a full-band Monte Carlo computer program to solve the Boltzmann transport equation (BTE) to evaluate the intrinsic low-field mobility and velocity-field characteristic. The electron-phonon matrix elements, accounting for both long- and short-range interactions, are considered to study the contributions of different scattering mechanisms. Since monolayer InSe is a polar piezoelectric material, scattering with optical phonons is dominated by the long-range interaction with longitudinal optical (LO) phonons while scattering with acoustic phonons is dominated by piezoelectric scattering with the longitudinal (LA) branch at room temperature (T = 300 K) due to a lack of a center of inversion symmetry in monolayer InSe. The low-field electron mobility, calculated considering all electron-phonon interactions, is found to be 110 cm2V−1s−1, whereas values of 188 cm2V−1s−1 and 365 cm2V−1s−1 are obtained considering the long-range and short-range interactions separately. Therefore, the calculated electron mobility of monolayer InSe seems to be competitive with other previously studied 2D materials and the piezoelectric properties of monolayer InSe make it a suitable material for a wide range of applications in next generation nanoelectronics.

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“…The structural and electronic parameters for monolayer InSe are listed in Table 1 and are in good agreement with previous work [29,[33][34][35]. Table 1.…”

Section: Structuresupporting

confidence: 87%

Monte Carlo Study of Electronic Transport in Monolayer InSe

et al. 2019

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“…An indirect E g superior to 3 eV has been theoretically predicted for GaSe monolayer, and confirmed by experimental measurements . Such values of E g raise interest for application of two‐dimensional (2D) GaSe, as well as other group‐III monochalcogenides, such as InSe, GeS, GeSe, and GeTe, as photo(electro)catalysts for water splitting reactions . Actually, GaSe monolayer fulfills the fundamental requirements for a water splitting photo(electro)catalysts, i.e.…”

Section: Introductionmentioning

confidence: 62%

“…The PEC water splitting activity of the as‐produced photoelectrodes was evaluated in both acidic (0.5 m H 2 SO 4 ) and alkaline (1 m KOH) N 2 ‐purged solutions at room temperature. To the best of our knowledge, no previous study experimentally investigated the PEC properties of GaSe flakes in aqueous solutions, although they have been theoretically predicted by recent works . Figure a,b shows the cathodic and anodic linear sweep voltammetry (LSV) scans for the as‐produced GaSe photoelectrodes illuminated by chopped simulated sunlight (i.e., AM 1.5G illumination) in 0.5 m H 2 SO 4 and 1 m KOH.…”

Section: Resultsmentioning

confidence: 99%

“…Actually, GaSe monolayer fulfills the fundamental requirements for a water splitting photo(electro)catalysts, i.e. : 1) conduction band minimum (CBM) energy ( E CBM ) > reduction potential of H + /H 2 (E(H + /H 2 )); 2) valence band maximum (VBM) energy ( E VBM ) < reduction potential of O 2 /H 2 O (E(O 2 /H 2 O)) . Moreover, the 2D nature of GaSe flakes maximizes the surface area available for water splitting reactions .…”

Section: Introductionmentioning

confidence: 99%

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Solution‐Processed GaSe Nanoflake‐Based Films for Photoelectrochemical Water Splitting and Photoelectrochemical‐Type Photodetectors

Zappia

Bianca

Bellani

et al. 2020

Adv Funct Materials

103

106

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Gallium selenide (GaSe) is a layered compound, which has been exploited in nonlinear optical applications and photodetectors due to its anisotropic structure and pseudodirect optical gap. Theoretical studies predict that its 2D form is a potential photocatalyst for water splitting reactions. Herein, the photoelectrochemical (PEC) characterization of GaSe nanoflakes (single‐/few‐layer flakes), produced via liquid phase exfoliation, for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in both acidic and alkaline media is reported. In 0.5 m H2SO4, the GaSe photoelectrodes display the best PEC performance, corresponding to a ratiometric power‐saved metric for HER (Φsaved,HER) of 0.09% and a ratiometric power‐saved metric for OER (Φsaved,OER) of 0.25%. When used as PEC‐type photodetectors, GaSe photoelectrodes show a responsivity of ≈0.16 A W−1 upon 455 nm illumination at a light intensity of 63.5 µW cm−2 and applied potential of −0.3 V versus reversible hydrogen electrode (RHE). Stability tests of GaSe photodetectors demonstrated a durable operation over tens of cathodic linear sweep voltammetry scans in 0.5 m H2SO4 for HER. In contrast, degradation of photoelectrodes occurred in both alkaline and anodic operation due to the highly oxidizing environment and O2‐induced (photo)oxidation effects. The results provide new insight into the PEC properties of GaSe nanoflakes for their exploitation in photoelectrocatalysis, PEC‐type photodetectors, and (bio)sensors.

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“…From a theoretical point of view, some efforts using computational chemistry calculations have been made for the analysis and optimization of the surface design of suitable heterogeneous photocatalysts in order to increase the rate of hydrogen production [145,146]. However, new insights in computational modeling of active materials for water photosplitting have been recently reviewed [65,147,148].…”

Section: Surfacementioning

confidence: 99%

Hydrogen Generation through Solar Photocatalytic Processes: A Review of the Configuration and the Properties of Effective Metal-Based Semiconductor Nanomaterials

et al. 2017

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Photocatalytic water splitting and organic reforming based on nano-sized composites are gaining increasing interest due to the possibility of generating hydrogen by employing solar energy with low environmental impact. Although great efforts in developing materials ensuring high specific photoactivity have been recently recorded in the literature survey, the solar-to-hydrogen energy conversion efficiencies are currently still far from meeting the minimum requirements for real solar applications. This review aims at reporting the most significant results recently collected in the field of hydrogen generation through photocatalytic water splitting and organic reforming, with specific focus on metal-based semiconductor nanomaterials (e.g., metal oxides, metal (oxy)nitrides and metal (oxy)sulfides) used as photocatalysts under UVA or visible light irradiation. Recent developments for improving the photoefficiency for hydrogen generation of most used metal-based composites are pointed out. The main synthesis and operating variables affecting photocatalytic water splitting and organic reforming over metal-based nanocomposites are critically evaluated.

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Computational mining of photocatalysts for water splitting hydrogen production: two-dimensional InSe-family monolayers

Abstract: The InSe-family monolayers exhibit high electron mobility, small exciton binding energy, and distinguished optical responses under visible-light irradiation.

Cited by 135 publications

References 65 publications

Monte Carlo Study of Electronic Transport in Monolayer InSe

Monte Carlo Study of Electronic Transport in Monolayer InSe

Solution‐Processed GaSe Nanoflake‐Based Films for Photoelectrochemical Water Splitting and Photoelectrochemical‐Type Photodetectors

Hydrogen Generation through Solar Photocatalytic Processes: A Review of the Configuration and the Properties of Effective Metal-Based Semiconductor Nanomaterials

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