Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation

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概要

• 論文の詳細を見る

• In the development of materials for nano-scale devices, particularly those including impurities, defects, surfaces, and hetero-interfaces, estimation of their electrical conductivity based on quantum chemistry provides important information. Existing quantum mechanics-based methods for theoretically estimating the electrical conductivity require huge computational cost, which prohibit their applications to complex systems. We have already succeeded in the development of our original tight-binding quantum chemical molecular dynamics program "Colors", which realizes a calculation speed over 5000 times faster than the conventional first principles molecular dynamics methods. Here we present a novel electrical conductivity estimation method based on "Colors" combined with Monte Carlo algorithm for estimating the value corresponding to the carrier mobility. We have applied the developed method to systems of C, Si, Ge, and Sn. Calculated results quantitatively agree with experimental data, which indicates the validity of the developed method. We have also applied the developed method to the study of Si surface.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2006-04-30

著者

• Del Carpio

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Tsuboi Hideyuki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Endou Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Bloclawik Ewa

  New Industry Creation Hatchery Center Tohoku University

• Koyama Michihisa

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• SETOGAWA Hiroshi

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University

• Miyamoto Akira

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan

• Del Carpio

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan

• Setogawa Hiroshi

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan

• Kubo Momoji

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan

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