Nanoscale structures formed in silicon cleavage studied with large-scale electronic structure alculations; surface reconstruction, step and bending

Abstract

The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These processes are studied by analyzing electronic freedom and compared with STM experiments. The discussion presents the stability mechanism of the experimentally observed mode, the $(111)$-$(2x1)$ mode, beyond the traditional approach with surface energy. Moreover, in several results, the cleavage path is bent into the experimentally observed planes, owing to the relative stability among different cleavage modes. Finally, several common aspects between cleavage and other phenomena are discussed from the viewpoints of the nonequilibrium process and the 10-nm-scale structure.

11 pages, 10 figures. A (heavier) PDF file with a better graphics is available at http://fujimac.t.u-tokyo.ac.jp/hoshi/

References in corpus (5)

• Dynamic Fracture in Single Crystal Silicon
• Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory
• Dynamical brittle fractures of nanocrystalline silicon using large-scale electronic structure calculations
• Theory of composite-band Wannier states and order-N electronic-structure calculations
• Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation

Cited by in corpus (11)

• O(N) methods in electronic structure calculations
• Linear Algebraic Calculation of Green's function for Large-Scale Electronic Structure Theory
• An order-N electronic structure theory with generalized eigenvalue equations and its application to a ten-million-atom system
• Large-scale electronic structure theory for simulating nanostructure process
• Domain boundary formation in helical multishell gold nanowire
• Efficient and Accurate Linear Algebraic Methods for Large-scale Electronic Structure Calculations with Non-orthogonal Atomic Orbitals
• Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon
• Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation
• Accuracy control in ultra-large-scale electronic structure calculation
• A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --
• Novel linear algebraic theory and one-hundred-million-atom quantum material simulations on the K computer