[Example] Materials Studio Y Additive Properties

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【Tools】 ■ Quantum Mechanics Simulation Tool ■ Classical Simulation Tool ■ Mesoscale Simulation Tool ■ Statistical Tool ■ Analysis/Crystallization Tool 【Examples】 ・Crystal Growth ・Behavior of Atoms on Crystal Surfaces ・Crystal Analysis ・Calculation of Physical Properties ・Sputtering Simulation ・Improvement of Lubricant Performance ・Catalysts ・Tribochemical (Lubrication) Reactions 　　　etc. *For more details, please feel free to contact us. Wavefront Inc. Sales Department MAIL: sales@wavefront.co.jp URL: https://www.wavefront.co.jp/

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Detailed information

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  Materials Studio provides a graphical user environment called Materials Studio Visualizer, which can be used to create, manipulate, and display models of molecules, crystals, surfaces, polymers, and mesoscale structures.

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  ◇Changes in Properties Induced by Vacancies and Y Addition in ZnO Monolayers (Summary) - As a semiconductor-based technology, applications in photocatalysts are also gaining attention in addition to semiconductor devices such as transistors and diodes. - Semiconductor photocatalysts include TiO2, CdO, and ZnO, which possess excellent electronic and optical properties, non-toxicity, and low cost. - Among these, ZnO is particularly noted as a highly active semiconductor photocatalyst due to its high chemical stability, high carrier mobility, and large exciton binding energy. - Additionally, metal addition is known as a method to improve the visible light harvesting capability of semiconductor-based photocatalysts. For example, the addition of yttrium to ZnO films decreases the visible light transmittance (increases the absorption coefficient of visible light). - This paper, which reports on semiconductor-based photocatalysts, uses Materials Studio for calculations to compare the band structure and PDOS of ZnO-based semiconductors.

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  ◇Calculation Models and Methods - Four types of structures based on a ZnO monolayer were used in the calculation model. - These include one with a Zn vacancy, one with a Zn vacancy and yttrium addition, one with an O vacancy, and one with an O vacancy and yttrium addition. - Additionally, all of these models were optimized using the CASTEP module. - Upon examining these, structural distortions are observed around the vacancies in all four structures. - The CASTEP module, which is specialized for calculations with periodic boundary conditions, was used for the structural optimization of the models.

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  ◇Physical property values and discussion obtained from literature - The above image represents the physical property values obtained from literature (left: dielectric constant, right: absorption curve). - For example, the peak of the black line for the ZnO monolayer in the absorption curve is around 4.0 eV. - However, in the Y-ZnO with added yttrium, indicated by the red line, a new peak is formed around 1.2 eV, and a long-wavelength transition is also observed at the peak near 4.0 eV. - Vacancies also affect the peaks, and in the Y-VO-ZnO represented by the orange line, which has added yttrium and oxygen vacancies, it can be seen that the overall absorption coefficient is higher. - From this, it can be inferred that yttrium addition and atomic vacancies enhance the absorption coefficient in the visible region, suggesting potential for photocatalytic activity.