Electronic and Piezoelectric Properties of Nonmetal Doped II-VI Monolayer Compounds

Pp: 143-158 (16)

* (Excluding Mailing and Handling)

Abstract

The enhancement of nano-system properties, particularly low dimensional structures, is of great importance for future devices. Using spin-polarized Density Functional Theory (DFT), electronic and piezoelectric properties of II-VI monolayer (ZnO, ZnS, CdO and CdS) are studied. Variations of these properties are further studied under substitutional doping of non-metal atoms (boron and carbon). Doping with a B/C atom transforms all the monolayers into half-metallic ferromagnet, with changes arising mainly from p-orbitals of the dopant (B/C) atom. Reduction of band gap energy from its pristine structure is observed in all the doped cases. Observations predicted that the B-doped ZnO and ZnS monolayer showed negative structural stiffness and negative piezoelectric tensors, while C-doping remains stable with enhanced elastic as well as piezoelectric properties of the monolayer.

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