Two-Dimensional Indium Selenides Compounds: An Ab Initio Study.
We use first-principle calculations to investigate the electronic structure of InSe and In2Se3. The interlayer binding energy is found to be in the same range as for other 2D systems, and the monolayers are found to be dynamically stable, which suggest the possibility to obtain them as isolated layers. The GW approximation including spin-orbit is used to obtain the bandgaps, which are in the range relevant for application in electronics. Also, it is shown that an electric field perpendicular to the layers can induce a semiconductor to metal transition in this family of compounds.
†Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Université de Lorraine, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France.|‡Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
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Debbichi
‡Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden.
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Eriksson
†Laboratoire de Cristallographie, Résonance Magnétique et Modélisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Université de Lorraine, BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-lès-Nancy, France.
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Lebègue
2D compounds; In2Se3; InSe; ab initio calculations; electric field