Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics

Tsuboi, Hideyuki; Ogiya, Kei; Chutia, Arunabhiram; Zhu, Zhigang; Lv, Chen; Suzuki, Ai; Sahnoun, Riadh; Koyama, Michihisa; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Carpio, Carlos A. Del; Miyamoto, Akira

doi:10.1143/jjap.47.3134

Cited by 3 publications

(2 citation statements)

References 13 publications

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“…We carried out tight-binding (TB) calculation to analyze the electronic structure at the QD/bulk interface. The TB calculation program ''Colors'', based on the original tightbinding approximation, [26][27][28][29][30][31] was used. This program can calculate a large-scale model at high speed by constructing a Hamiltonian with a parameter determined by first principles calculation.…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

Hirose

Yamashita

Nagumo

et al. 2011

Jpn. J. Appl. Phys.

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Quantum dot (QD) solar cells are proposed as high-efficiency solar cells. However, their reported conversion efficiencies have been lower than half of the ideal value. To improve their efficiency, the optimization of their cell structure in terms of various parameters, e.g., dot size, interdot distance, type of materials, and QD/bulk interface structure, is necessary. In this paper, we focused on the most important factor for the improvement in the conversion efficiency of Si/SiC type QD solar cells and investigated the effect of the atomistic structure of the QD/bulk interface on carrier transfer by tight-binding simulation. We constructed models of Si/SiC systems and analyzed the effect of QD/bulk interface defects on their electronic structure and carrier transfer properties. It was suggested that electrons trapped at the QD/bulk interface and the type of SiC crystal structure affect electron transfer.

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Section: Quantum Chemical Calculationmentioning

confidence: 99%

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

Hirose

Yamashita

Nagumo

et al. 2011

Jpn. J. Appl. Phys.

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“…17) The electrical conductivity simulator was used to evaluate the electron wind force using our original tight-binding quantum chemical (TBQC) program ''Colors''. [18][19][20] In this manuscript, we report the development of both scale simulators and their application to the evaluation of Cu interconnects.…”

Section: Introductionmentioning

confidence: 99%

Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation

Tsuboi

Kato

Sato

et al. 2009

jjap

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We present a novel study on electromigration (EM) phenomena in Cu interconnects using a newly developed multi-scale simulator that consists on a combination of a device scale simulator based on a kinetic Monte Carlo (KMC) method and an atomic scale simulator based on ultra accelerated quantum chemical molecular dynamics (UA-QCMD). We have firstly demonstrated the simulation of the lifetime of Cu interconnects using the newly developed device scale simulator setting some suitable KMC probabilities for the void movement according to the regions in which it can be divided, i.e., the crystal grain and the grain boundary. The simulated values are shown to be in good agreement with experimental values. In an attempt to connect the device scale studies to quantum chemical instances of the system -since the correlation of probability of the void movement with, for example, activation energies or diffusion coefficients is important -we have developed an atomic scale simulator based on our original UA-QCMD method. In this atomic scale simulation, the electron wind force was evaluated using our original electrical conductivity prediction simulator based on KMC method which uses the electronic states from tight-binding quantum chemical (TBQC) calculation. Using this atomic scale simulator under the conditions of 475 K of temperature and 2:5 Â 10 10 A/m 2 of current density, we were able to successfully simulate the migration of a Cu atom from a lattice site to a vacant site by evaluating the electron wind force.

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Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

Hirose

Yamashita

Nagumo

et al. 2011

Jpn. J. Appl. Phys.

View full text Add to dashboard Cite

Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics

Cited by 3 publications

References 13 publications

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation

Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells

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