[Example] Materials Studio Y Additive Properties
[Example] Introducing the properties of Y-doped ZnO monolayers in semiconductor devices using Materials Studio.
◇Materials Studio Semiconductor Device Y Additive ZnO Monolayer Characteristics Case Study - As a semiconductor-based technology, applications for semiconductor devices such as transistors and diodes, as well as photocatalysts, are gaining attention. - We will introduce a case study utilizing "Materials Studio" for semiconductor-based photocatalysts. 【Product Features】 ■ Also optimal for "Materials Informatics" ■ Simulation software that streamlines material development Available for use by those engaged in research, development, design, and manufacturing across various industries ■ Helps in the development of new materials more efficiently and easily. ■ Supports various types of materials ■ All tasks, including crystal structure creation, calculation condition settings, and calculation result display, can be performed on a single GUI screen *For more details, please feel free to contact us. Wavefront Corporation Sales Department MAIL: sales@wavefront.co.jp
basic information
【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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp URL: https://www.wavefront.co.jp/
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『Materials Studio』
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For more details, please refer to the catalog or feel free to contact us. Contact: sales@wavefront.co.jp 〒220-6112 12th Floor, Queens Tower B, 2-3-3 Minatomirai, Nishi-ku, Yokohama, Kanagawa TEL: 045-682-7070 URL: https://www.wavefront.co.jp/
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, in addition to semiconductor devices such as transistors and diodes, applications in photocatalysis are also gaining attention. - Semiconductor photocatalysts include TiO2, CdO, and ZnO, which possess excellent electronic and optical properties, non-toxicity, and low cost. - Among them, 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 doping 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 added, one with an O vacancy, and one with an O vacancy and yttrium added. - Additionally, all of these models were optimized using the CASTEP module. - It can be observed that structural distortions occur 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, represented 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 orange line representing Y-VO-ZnO with 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.
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