Study of Graphene-like Indium Phosphide

Abstract

The semiconductor compounds in a state of graphene-like structure are the interesting object for both fundamental studies and technology. The two-dimensional material have unique electronic, structural, chemical and physical properties that plays a significant role for technology of new devices. Therefore the obtaining of various properties of that graphene-like materials and the understanding of the nature of chemical interaction with various species are important. In this work for the geometry optimisation graphene-like structure of indium phosphide the GAMESS program package [1] have been used. The electronic properties of g-InP has been obtained by ABINIT program package [2].Such species as hydrogen, oxygen and carbon are a part of many natural compositions of the environment. In this work the preferred adsorption sites for the H, O and C adatoms have been defined through the potential-energy profiles of its interacting with g-InP sheet.All ab initio calculations reported in this work were carried out using the Hartree-Fock method of GAMESS program package. The GAMESS was run on computers cluster of V.M.Glushkov Institute of Cybernetics of NAS of Ukraine [3]. Both STO-3G and 3-21G Pople style basis sets were used for C, H and O atoms. The g-InP sheet has been presented by cluster model with 48 In-atoms and 48 P-atoms in the hexagonal cells and 24 hydrogen atoms on the cluster perimeter. In the atomic-force probe technique the atom-probe (H, O or C) is moving above the surface of sheet on fixed distance without any optimization of its geometry. As a result the potential-energy (PE) profiles of interaction of the various atoms-probe with g-InP sheet have been obtained.[1] Gordon M.S., Schmidt M.W. // in "Theory and Applications of Computational Chemistry: the first forty years" by ed. C.E.Dykstra. - Elsevier, Amsterdam, 2005, p.1167-1189.[2] https://docs.abinit.org/topics/features/[3] http://www.icyb.kiev.ua/s/189/ua/klaster_ik.html Figure 1