Interface structures of ZnO/MoO3 and their effect on workfunction of ZnO surfaces from first principles calculations

Sun, Wei; Jha, Jitendra Kumar; Shepherd, Nigel D.; Du, Jincheng

doi:10.1016/j.commatsci.2017.09.031

Cited by 17 publications

(9 citation statements)

References 30 publications

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“…For the stoichiometric slab of pure ZnO with zero Mn, we find workfucntion to be φ = 5.0 eV, in agreement with φ = 5.0 eV in the calculation of Ghosh et al [32] and very close to the experimental value of 4.7 eV [62]. For the O-terminated slab, our value of φ = 7.7 eV is close to the value of 6.9 eV calculated by Sun et al [31].…”

Section: A Workfunctionsupporting

confidence: 90%

“…This could be the case for the local maximum of workfunction around 75% concentration of Mn on the metal-terminated slab. Such non-monotonous behaviour of the workfunction of ZnO with increasing alloying is also observed for MoO 3 overlayers on ZnO [31].…”

Section: A Workfunctionsupporting

confidence: 59%

“…Many techniques have been developed to address the problem of fine-tuning the workfunction of a semiconductor. Sun et al achieved that by creating an inteface of ZnO-MoO 3 [31]. Ghosh et al [32] use the combination of a Au/ZnO interface and oxygen vacancies to that end.…”

Section: Introductionmentioning

confidence: 99%

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Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations

Douloumis¹,

Vrithias²,

Katsarakis³

et al. 2022

Preprint

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Surface doping of ZnO allows for tailoring the surface chemistry of the material while preserving the superb electronic structure of the bulk. Apart from obvious changes in adsorption energies and activation energies for catalysis, surface doping can alter the workfunction of the material and allow it to be tuned for specific photocatalytic and optoelectronic applications. We present first-principles electronic structure calculations for surface doping of Mn on the ZnO (0001) surface. Various dopant concentrations have been considered at the out-most (surface) layer of Zn atoms, while the interior of the material is kept at the ideal wurtzite structure. For each system, the surface energy and surface workfunction have been calculated. Both workfunction and surface energy drop with increasing Mn concentration for O-terminated surfaces, while more complex behaviour is observed in metal-terminated ones. We discuss trends in surface stability and surface electronic structure of this material and how they affect its properties.

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Section: A Workfunctionsupporting

confidence: 90%

Section: A Workfunctionsupporting

confidence: 59%

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Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations

Douloumis¹,

Vrithias²,

Katsarakis³

et al. 2022

Preprint

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“…Figure 6 presents the calculated electrostatic potential of the pristine and iron-adsorbed ZnO (0001) surface systems. The adsorption of iron atom on the ZnO (0001) surface will affect the surface work function that can be achieved by averaging the electrostatic potential along the z -axis [ 35 ]. Figure 6 a gives the electrostatic potential of the pristine ZnO (0001) surface, which tends to be flat in the vacuum region because of the introduction of pseudo-hydrogens, and this result is consistent with previous work [ 36 ].…”

Section: Resultsmentioning

confidence: 99%

“…The surface work function W f is also a very significant property in the surface science, which is defined as the minimum energy required to remove an electron from the bulk of a material through a surface to a point in vacuum immediately outside the surface. In the calculation of the work function, the surface is assumed to be in its ground state both before and after removal of the electron [ 35 ]. In this work, under the conditions of a 0 K temperature and a perfect vacuum, the work function can be obtained as follows [ 36 , 37 ]:

where E vac is the converged electrostatic potential energy over the supercell slab surface, and the Fermi level energy ( E f ) is related to the highest occupied electronic state of the system.…”

Section: Calculation Models and Methodsmentioning

confidence: 99%

The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study

et al. 2018

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The structural stability, electronic structure, and optical properties of an iron-adsorbed ZnO (0001) surface with three high-symmetry adsorption sites are investigated with first-principle calculations on the basis of density functional theory and the Hubbard-U method. It is found that the iron adatom in the H3 adsorption site of ZnO (0001) surface has the lowest adsorption energy of −5.665 eV compared with T4 and Top sites. For the Top site, compared with the pristine ZnO (0001) surface, the absorption peak located at 1.17 eV has a red shift, and the elevation of the absorption coefficient is more pronounced in the visible-light region, because the Fe-related levels are introduced in the forbidden band and near the Fermi level. The electrostatic potential computation reveals that the work function of the ZnO (0001) surface is significantly decreased from 2.340 to 1.768 eV when iron is adsorbed on the Top site. Furthermore, the degradation mechanism based on the band structure is analyzed. It can be concluded that the adsorption of iron will promote the separation of photoinduced carriers, thus improving the photocatalytic activity of ZnO (0001) surface. Our study benefits research on the photocatalytic activity of ZnO and the utilization rate of solar energy.

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Photocatalytic activity enhancement of two-step and one-pot synthesis of Pd/ZnO nanocomposites: an experimental and DFT study

de Lourdes Ruiz Peralta,

Moreno-Hernandez,

Rocha-Díaz

et al. 2024

Photochem Photobiol Sci

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Interface structures of ZnO/MoO3 and their effect on workfunction of ZnO surfaces from first principles calculations

Cited by 17 publications

References 30 publications

Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations

Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations

The Impact of Iron Adsorption on the Electronic and Photocatalytic Properties of the Zinc Oxide (0001) Surface: A First-Principles Study

Photocatalytic activity enhancement of two-step and one-pot synthesis of Pd/ZnO nanocomposites: an experimental and DFT study

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