First-Principles Study on the Electronic Structure of Bulk and Single-Layer Boehmite

Author:

Son Seungwook1,Kim Dongwook1,Na-Phattalung Sutassana234,Ihm Jisoon5

Affiliation:

1. Department of Physics and Astronomy, Seoul National University, Seoul 08826, Republic of Korea

2. Department of Basic Science and Physical Education, Faculty of Science at Si Racha, Kasetsart University, Si Racha Campus, Chonburi 20230, Thailand

3. Division of Physics, School of Science, Walailak University, Thai Buri, Tha Sala, Nakhon Sri Thammarat 80160, Thailand

4. Thailand Center of Excellence in Physics (ThEP Center), Commission on Higher Education, Bangkok 10400, Thailand

5. Department of Physics, Pohang University of Science and Technology, Pohang 37673, Republic of Korea

Abstract

Two-dimensional (2D) or layered materials have a great potential for applications in energy storage, catalysis, optoelectronics and gas separation. Fabricating novel 2D or quasi-2D layered materials composed of relatively abundant and inexpensive atomic species is an important issue for practical usage in industry. Here, we suggest the layer-structured AlOOH (Boehmite) as a promising candidate for such applications. Boehmite is a well-known layer-structured material and a single-layer can be exfoliated from the bulk boehmite by breaking the interlayer hydrogen bonding. We study atomic and electronic band structures of both bulk and single-layer boehmite, and also obtain the single-layer exfoliation energy using first-principles calculations.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,General Materials Science

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