Document Type

Article

Publication Date

7-2016

Department

Physics and Astronomy

Abstract

The coupling between lattice vibrations and electrons is one of the central concepts of condensed matter physics. The subject has been deeply studied for crystalline materials, but far less so for amorphous and glassy materials, which are among the most important for applications. In this paper, we explore the electron-lattice coupling using current tools of a first-principles computer simulation. We choose three materials to illustrate the phenomena: amorphous silicon (a-Si), amorphous selenium (a-Se) and amorphous gallium nitride (a-GaN). In each case, we show that there is a strong correlation between the localization of electron states and the magnitude of thermally induced fluctuations in energy eigenvalues obtained from the density-functional theory (i.e. Kohn-Sham eigenvalues). We provide a heuristic theory to explain these observations. The case of a-GaN, a topologically disordered partly ionic insulator, is distinctive compared to the covalent amorphous examples. Next, we explore the consequences of changing the charge state of a system as a proxy for tracking photoinduced structural changes in the materials. Where transport is concerned, we lend insight into the Meyer-Neldel compensation rule and discuss a thermally averaged Kubo-Greenwood formula as a means to estimate electrical conductivity and especially its temperature dependence. We close by showing how the optical gap of an amorphous semiconductor can be computationally engineered with the judicious use of Hellmann-Feynman forces (associated with a few defect states) using molecular dynamics simulations. These forces can be used to close or open an optical gap, and identify a structure with a prescribed gap. We use the approach with plane-wave density functional methods to identify a low-energy amorphous phase of silicon including several coordination defects, yet with a gap close to that of good quality a-Si models.

Comments

The final, published version of this article is available from the journal website and can be accessed via the following link: https://doi.org/10.1088/0268-1242/31/7/073002

Publication Title

Semiconductor Science and Technology

Volume

31

Issue

7

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