The Experts below are selected from a list of 87 Experts worldwide ranked by ideXlab platform
Seiichi Miyazaki - One of the best experts on this subject based on the ideXlab platform.
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bonding and Electron Energy Level alignment at metal tio2 interfaces a density functional theory study
Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.
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Bonding and Electron Energy-Level Alignment at Metal/TiO2 Interfaces: A Density Functional Theory Study
The Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.
Hungru Chen - One of the best experts on this subject based on the ideXlab platform.
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bonding and Electron Energy Level alignment at metal tio2 interfaces a density functional theory study
Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.
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Bonding and Electron Energy-Level Alignment at Metal/TiO2 Interfaces: A Density Functional Theory Study
The Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.
Kiran G. Sonawane - One of the best experts on this subject based on the ideXlab platform.
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Electron Energy Level engineering in zn1 xcdxse nanocrystals
Journal of Materials Chemistry C, 2014Co-Authors: Kiran G. Sonawane, Chinmay Phadnis, Laxman Tatikondewar, Vasanthakumaran Sudarsan, Anjali Kshirsagar, Shailaja MahamuniAbstract:Variation in composition provides an additional degree of freedom in nanocrystals design. In a strategic manner, the amount of Zn across the radius of Zn1−xCdxSe nanocrystals (NCs) is varied, resulting in minimal photoluminescence quenching with temperature, hence assuring the least defect density. Further Zn distribution within NCs is made uniform by annealing. Electron Energy Levels mapped by optical techniques reveal reduced Energy Level spacing due to Zn incorporation. The Stokes shift attains a remarkably lower value in alloyed Zn1−xCdxSe NCs. Notably, the alloyed NCs concomitantly exhibit a blue shift in the forbidden gap, but a red shift in higher-Energy transitions. First-principles Electronic structure calculations show enhanced hybridization of Zn d Levels with Se p Levels in comparison to that of Cd d Levels in homogeneously alloyed NCs, leading to decreasing Energy difference between the occupied Electron Energy Levels. Varying the size tunes the optical transitions monotonically, while tuning the composition profile engineers the Electron Energy Levels of NCs.
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Electron Energy Level engineering in Zn1−xCdxSe nanocrystals
J. Mater. Chem. C, 2014Co-Authors: Kiran G. Sonawane, Chinmay Phadnis, Laxman Tatikondewar, Vasanthakumaran Sudarsan, Anjali Kshirsagar, Shailaja MahamuniAbstract:Variation in composition provides an additional degree of freedom in nanocrystals design. In a strategic manner, the amount of Zn across the radius of Zn1−xCdxSe nanocrystals (NCs) is varied, resulting in minimal photoluminescence quenching with temperature, hence assuring the least defect density. Further Zn distribution within NCs is made uniform by annealing. Electron Energy Levels mapped by optical techniques reveal reduced Energy Level spacing due to Zn incorporation. The Stokes shift attains a remarkably lower value in alloyed Zn1−xCdxSe NCs. Notably, the alloyed NCs concomitantly exhibit a blue shift in the forbidden gap, but a red shift in higher-Energy transitions. First-principles Electronic structure calculations show enhanced hybridization of Zn d Levels with Se p Levels in comparison to that of Cd d Levels in homogeneously alloyed NCs, leading to decreasing Energy difference between the occupied Electron Energy Levels. Varying the size tunes the optical transitions monotonically, while tuning the composition profile engineers the Electron Energy Levels of NCs.
Hideki Abe - One of the best experts on this subject based on the ideXlab platform.
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bonding and Electron Energy Level alignment at metal tio2 interfaces a density functional theory study
Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.
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Bonding and Electron Energy-Level Alignment at Metal/TiO2 Interfaces: A Density Functional Theory Study
The Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.
Naoto Umezawa - One of the best experts on this subject based on the ideXlab platform.
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bonding and Electron Energy Level alignment at metal tio2 interfaces a density functional theory study
Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.
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Bonding and Electron Energy-Level Alignment at Metal/TiO2 Interfaces: A Density Functional Theory Study
The Journal of Physical Chemistry C, 2016Co-Authors: Hungru Chen, Naoto Umezawa, Hideki Abe, Kenji Shiraishi, Akio Ohta, Seiichi MiyazakiAbstract:Metal/TiO2 interfaces have been extensively studied because of their importance in Electronic devices, electrochemical cells, and photocatalysis. In this article, we present our studies on Electronic structures for anatase TiO2(001)/fcc-metal(001) (metal = Pt, Pd, or Au) interfaces using first-principles calculations. It is demonstrated that the Schottky barrier height depends on the metal work function and significantly decreases at an interface with strong adhesion between the metal and TiO2. The sizable reduction of the barrier height is a consequence of dipole formation at the interface due to Electron transfer from TiO2 to the metal. The formation of dipoles at the Pt/TiO2 interface is supported by our experimental results for a core-Level binding-Energy shift in Pt clusters loaded on the surface of TiO2. Differences in the bonding and antibonding characters of metal–O bonds for the three metals are discussed based on the projected densities of states given by our density-functional theory calculations.