The effect of defects on Cu-doped CdS: A first-principles study

Liu, Yuxiang; Lian, Jie; Zhao, M.G.; Wang, Ying; Li, Mengmeng; Song, Haizheng

doi:10.1209/0295-5075/117/57007

Cited by 14 publications

(1 citation statement)

References 37 publications

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“…Specifically, besides this the CdS sheets also demonstrated numerous effective applications that include optical switches, the field effect transistors and the light emitting diodes [12][13][14][15]. For purpose the investigation of CdS compound which exists in various crystalline forms are most significant in the prediction of the electronic, optical and thermal properties by either experimental or theoretical techniques [16,17]. Junaid et al [18][19][20] studied rocksalt phase of CdS because of their outmost importance in the advanced nanotechnology and optoelectronics applications.…”

Section: Introductionmentioning

confidence: 99%

Ab-initio study about the electronic, optical and thermoelectric nature of α-, β-, and γ-phases of CdS semiconductor: using the accurate m-BJ approach

et al. 2021

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In this work the first principles-based calculations with the FP-LAPW (full potential linear augmented plane wave method) are employed to investigate structural, thermal and optoelectronic properties of the three different phases of CdS binary compound. Our electronic band structure calculations display a direct type band transition with a gap value (Γv − Γc) equal to 0.9 eV, and 1.2 eV for β and γ phases respectively. Due to inexistence of VBM (valence band maxima) and the CBM (conduction band minima) located at the same Γ-point an indirect band transition was predicted in case of α-phase. Our calculated T-DOS and P-DOS visualizes to be shifted successively towards higher values along the energy axis. The σ s−p bonding character in the V/B is responsible for the instigation of relatively localized states S-p, Cd-d and Cd-p states close to Fermi energy. We also computed and discussed the important optical constants like the complex dielectric constant components, electron energy loss functions, reflectivity spectra, the absorption coefficients, refractive indices, real component of optical conductivity and the extinction coefficient. The inter band contribution resulting due to the corresponding optical nature was also studied and discussed in detail for these three phases. The temperature dependent thermoelectric parameters were studied to explore the thermoelectric behaviour. The thermoelectric parameters like thermal conductivity, Seebeck coefficient, specific heat capacity, Power factor, Electrical conductivity, Susceptibility and figure of merit of the three phases are investigated for their possible thermoelectric applications. The present work could be concluded as a theoretical qualitative type calculation related to optoelectronic and thermoelectric nature of the three studied phases and their efficient device application.

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Section: Introductionmentioning

confidence: 99%

Ab-initio study about the electronic, optical and thermoelectric nature of α-, β-, and γ-phases of CdS semiconductor: using the accurate m-BJ approach

et al. 2021

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NiSe₂ as Co‐Catalyst with CdS: Nanocomposites for High‐Performance Photodriven Hydrogen Evolution under Visible‐Light Irradiation

Lin

et al. 2019

ChemPlusChem

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One‐dimensional NiSe2/CdS nanocomposites (NCs), with NiSe2 nanoparticles (NPs) integrated onto the surface of CdS nanowires (NWs) were designed and fabricated through a two‐step in situ solvothermal method. Density functional theory (DFT) calculations showed that NiSe2 plays an important role in enhancing photocatalystic hydrogen (H2) production when coupled with CdS catalyst, which arises from 1) the contribution of Ni 3d and Se 4p orbitals to the electronic structures and 2) the charge redistribution at the interface region of the heterostructure results in efficient promotion of the charge transfer and separation of the photogenerated electron‐hole pairs. Under visible‐light illumination (λ≥400 nm), the NCs showed improved photocatalytic H2‐generation activity in the presence of lactic acid. The peak value of 7610.1 μmol h−1 g−1 for H2 production was achieved with an apparent quantum efficiency (AQE) of 41.68 % when the Ni/Cd ratio was set to 10 %, which was approximately 48 times higher than that of bare CdS NWs. Photoelectrochemical measurements also confirmed the pivotal role of NiSe2 in the improvement of the H2‐evolution performance of NiSe2/CdS NCs, which is consistent with the DFT investigations.

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Controlling the optical characteristics of CdSx thin film by changing the stoichiometric ratio (x)

Mohamed

Ahmed

Elshimy

2022

J Mater Sci: Mater Electron

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The effect of defects on Cu-doped CdS: A first-principles study

Cited by 14 publications

References 37 publications

Ab-initio study about the electronic, optical and thermoelectric nature of α-, β-, and γ-phases of CdS semiconductor: using the accurate m-BJ approach

Ab-initio study about the electronic, optical and thermoelectric nature of α-, β-, and γ-phases of CdS semiconductor: using the accurate m-BJ approach

NiSe₂ as Co‐Catalyst with CdS: Nanocomposites for High‐Performance Photodriven Hydrogen Evolution under Visible‐Light Irradiation

Controlling the optical characteristics of CdSx thin film by changing the stoichiometric ratio (x)

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The effect of defects on Cu-doped CdS: A first-principles study

Cited by 14 publications

References 37 publications

Ab-initio study about the electronic, optical and thermoelectric nature of α-, β-, and γ-phases of CdS semiconductor: using the accurate m-BJ approach

Ab-initio study about the electronic, optical and thermoelectric nature of α-, β-, and γ-phases of CdS semiconductor: using the accurate m-BJ approach

NiSe2 as Co‐Catalyst with CdS: Nanocomposites for High‐Performance Photodriven Hydrogen Evolution under Visible‐Light Irradiation

Controlling the optical characteristics of CdSx thin film by changing the stoichiometric ratio (x)

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Product

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NiSe₂ as Co‐Catalyst with CdS: Nanocomposites for High‐Performance Photodriven Hydrogen Evolution under Visible‐Light Irradiation