Rational conception of inorganic compounds using 2D secondary building units

摘要

We have used the concept of 2D secondary building units (2D SBU) and optimization methods to design several new families of inorganic compounds (i.e. predict the compositions and the structures). We have then succeeded to synthesize these compounds with a high temperature ceramic method. As the rather strong stability of 2D SBU was puzzling, we addressed this question with band structure calculations. We found that these 2D SBU when assembled together keep not only their structural features but also their electronic structures. This feature explains their stability and opens the possibility to design compounds with desired properties. This paper gives an insight of the concept of 2D SBU, and reviews our first attempts to design compounds with targeted structures and/or properties.