Monolayer honeycomb structures of group IV elements and III-V binary compounds

Monolayer honeycomb structures of group IV elements and III-V binary compounds

July 24, 2009 | H. Şahin, S. Cahangirov, M. Topsakal, E. Bekaroglu, E. Aktürk, R. T. Senger, S. Ciraci
This paper investigates the two-dimensional honeycomb structures of Group IV elements and their binary compounds, as well as Group III-V compounds, using first-principles plane wave calculations. The study identifies 22 stable honeycomb materials, which are local minima on the Born-Oppenheimer surface. Binary compounds containing first-row elements (B, C, N) exhibit planar structures, while Si, Ge, and other binary compounds show buckled structures. The electronic properties of these materials are analyzed, with Si and Ge being semimetallic and having linear band crossings at the Fermi level, similar to graphene. The band gaps of these materials are corrected using the GW0 method. The mechanical properties, including Poisson's ratio and in-plane stiffness, are also calculated. The study highlights the potential of these materials for nanoscale electronic devices and heterostructures, similar to those of 3D Group IV and III-V compound semiconductors.This paper investigates the two-dimensional honeycomb structures of Group IV elements and their binary compounds, as well as Group III-V compounds, using first-principles plane wave calculations. The study identifies 22 stable honeycomb materials, which are local minima on the Born-Oppenheimer surface. Binary compounds containing first-row elements (B, C, N) exhibit planar structures, while Si, Ge, and other binary compounds show buckled structures. The electronic properties of these materials are analyzed, with Si and Ge being semimetallic and having linear band crossings at the Fermi level, similar to graphene. The band gaps of these materials are corrected using the GW0 method. The mechanical properties, including Poisson's ratio and in-plane stiffness, are also calculated. The study highlights the potential of these materials for nanoscale electronic devices and heterostructures, similar to those of 3D Group IV and III-V compound semiconductors.
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Understanding Monolayer honeycomb structures of group-IV elements and III-V binary compounds%3A First-principles calculations