Fluorine passivation of ODC defects in amorphous germanium dioxide

Guan, Xiaoning; Zhang, Ru; Jia, Baonan; Wu, Liyuan; Zhou, Bo; Fan, Ling; Liu, Gang; Wang, You; Lu, Pengfei; Peng, Gang‐Ding

doi:10.1016/j.jnoncrysol.2020.120388

Cited by 16 publications

(10 citation statements)

References 36 publications

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“…In particular, group IV-VI semiconductors with layered structures and weak van der Waals interlayer interactions allowing for isolation by mechanical exfoliation have been considered as free-standing monolayers [11][12][13][14][15][16][17]. In addition, various two-dimensional nanosheets have already been successfully synthesized using chemical vapor deposition, liquid phase exfoliation, and spark plasma sintering techniques, rendering them potentially useful candidates for large-scale manufacturing and device applications [18][19][20][21][22][23][24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides

Wang

Urban

et al. 2021

Materials

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Monolayer group-IV tellurides with phosphorene-derived structures are attracting increasing research interest because of their unique properties. Here, we systematically studied the quasiparticle electronic and optical properties of two-dimensional group-IV tellurides (SiTe, GeTe, SnTe, PbTe) using the GW and Bethe–Salpeter equation method. The calculations revealed that all group-IV tellurides are indirect bandgap semiconductors except for monolayer PbTe with a direct gap of 1.742 eV, while all of them are predicted to have prominent carrier transport ability. We further found that the excitonic effect has a significant impact on the optical properties for monolayer group-IV tellurides, and the predicted exciton binding energy is up to 0.598 eV for SiTe. Interestingly, the physical properties of monolayer group-IV tellurides were subject to an increasingly isotropic trend: from SiTe to PbTe, the differences of the calculated quasiparticle band gap, optical gap, and further exciton binding energy along different directions tended to decrease. We demonstrated that these anisotropic electronic and optical properties originate from the structural anisotropy, which in turn is the result of Coulomb repulsion between non-bonding electron pairs. Our theoretical results provide a deeper understanding of the anisotropic properties of group-IV telluride monolayers.

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Section: Introductionmentioning

confidence: 99%

Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides

Wang

Urban

et al. 2021

Materials

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“…The amount of the charge transfer between the C atoms and H atoms was calculated using Bader code [55]. We also calculated H* adsorption energy barriers using the climbing image-nudged elastic band (CI-NEB) method [56,57]. The CI-NEB is an efficient method to determine the minimum energy path and saddle points between a given initial and final position [58][59][60], and in our CI-NEB calculations, the initial and the final structures were fully optimized.…”

Section: Methodsmentioning

confidence: 99%

Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction

et al. 2021

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Water electrolysis is a sustainable and clean method to produce hydrogen fuel via hydrogen evolution reaction (HER). Using stable, effective and low-cost electrocatalysts for HER to substitute expensive noble metals is highly desired. In this paper, by using first-principles calculation, we designed a defect and N-, S-, P-doped penta-graphene (PG) as a two-dimensional (2D) electrocatalyst for HER, and its stability, electronic properties and catalytic performance were investigated. The Gibbs free energy (ΔGH), which is the best descriptor for the HER, is calculated and optimized, the calculation results show that the ΔGH can be 0 eV with C2 vacancies and P doping at C1 active sites, which should be the optimal performance for a HER catalyst. Moreover, we reveal that the larger charge transfer from PG to H, the closer ΔGH is to zero according to the calculation of the electron charge density differences and Bader charges analysis. Ulteriorly, we demonstrated that the HER performance prefers the Volmer–Heyrovsky mechanism in this study.

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“…In this article, we realized the calculation using the Vienna ab initio software package (VASP). [38,39] The generalized gradient approximation (GGA) and the projection-enhanced wave (PAW) were disposed to process core and valence electrons, respectively. [40,41] The vacuum layer exceeding 20 Å was set along the z-axis to avoid spurious interaction between neighbor layers.…”

Section: Computational Detailsmentioning

confidence: 99%

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

Zhao

Han

Jia

et al. 2022

Physica Rapid Research Ltrs

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As an effective means to adjust the properties of 2D materials, type‐II van der Waals (vdW) heterostructures have been under extensive research due to their significantly reduced carrier recombination probability and extended carrier lifetime. Herein, stable vdW heterostructures based on arsenic phosphorus (AsP) and transition metal dichalcogenides are designed. The geometry, electronic, and optical properties for type‐II AsP/MX2 heterostructures (M = Mo, W; X = S, Se) by first‐principle calculations are systematically explored and their application in solar cell materials is predicted. AsP/MX2 heterostructures are indirect semiconductors with the quasiparticle bandgap ranging from 1.49 to 2.02 eV. They effectively widen the light absorption of AsP monolayers in visible and ultraviolet regions. It is worth noting that AsP/WSe2 heterostructure can form a built‐in electric field (0.832 eV Å−1) and have a minor exciton binding energy (0.22 eV), suggesting that it is a potential solar cell material. The power conversion efficiency is more than 15%. The results will provide a theoretical basis for sustainable energy applications of AsP‐based vdW heterostructures in the future.

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Fluorine passivation of ODC defects in amorphous germanium dioxide

Cited by 16 publications

References 36 publications

Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides

Anisotropic to Isotropic Transition in Monolayer Group-IV Tellurides

Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction

Type‐II van der Waals Heterostructures Based on AsP and Transition Metal Dichalcogenides: Great Promise for Applications in Solar Cell

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