[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
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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 Co., Ltd. Sales Department MAIL: sales@wavefront.co.jp URL: https://www.wavefront.co.jp/
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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/
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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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Our company develops and sells a "Maintenance Management System" for managing and operating various plants, factories, and other facilities and assets. Currently, this system is undergoing significant evolution into one that incorporates IoT technologies, such as sensor information and input from tablet devices, as well as AI technologies like machine learning, featuring functions for failure prediction and automatic scheduling. Additionally, as part of the recent trend towards digital transformation (DX), there is a growing movement to digitize and automate manufacturing processes and research and development sites in factories to enhance operational efficiency. In line with this trend, our company provides a solution aimed at improving efficiency in research and development environments, known as the Laboratory Information Management System (LIMS), which includes features such as workflow management, data tracking, data management, data analysis, and integration of electronic lab notebooks.