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Be 2 C Monolayer with Quasi‐Planar Hexacoordinate Carbons: A Global Minimum Structure
Author(s) -
Li Yafei,
Liao Yunlong,
Chen Zhongfang
Publication year - 2014
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201403833
Subject(s) - monolayer , hexacoordinate , band gap , density functional theory , materials science , semiconductor , chemistry , computational chemistry , nanotechnology , crystallography , optoelectronics , silicon
The design of new materials is an important subject in order to attain new properties and applications, and it is of particular interest when some peculiar topological properties such as reduced dimensionality and rule‐breaking chemical bonding are involved. In this work, we designed a novel two‐dimensional (2D) inorganic material, namely Be 2 C monolayer, by comprehensive density functional theory (DFT) computations. In Be 2 C monolayer, each carbon atom binds to six Be atoms in an almost planar fashion, forming a quasi‐planar hexacoordinate carbon (phC) moiety. Be 2 C monolayer has good stability and is the lowest‐energy structure in 2D space confirmed by a global minima search based on the particle‐swarm optimization (PSO) method. As a semiconductor with a direct medium band gap, Be 2 C monolayer is promising for applications in electronics and optoelectronics.