Abstracts Book - IMRC 2018

• SD1-P005
THEORETICAL STUDY OF STRUCTURAL AND ELECTRONIC
PROPERTIES OF ZINC OXIDE DOPED BY RARE-EARTH ELEMENTS
Gabriela Stephania Anaya González 1 , Tania Gabriela Dìaz Rodriguez 1 , Mauricio Pacio 1 , Avelino
Cortès Santiago 1
1 Benemerita Universidad Autonoma de Puebla, Semiconductores, Mexico.
The derivatives of Zinc Oxide have been widely used in different areas of
technology, such as optoelectronics, medicine, etc. [1-3]. As a consequence, the
study of the properties of this semiconductor compound has become a relevant
subject. In order to design ZnO-based devices, one of the most relevant issues
is doping in pure ZnO, extensive studies have been conducted on the electronic
properties of the ZnO doped with rare-earth elements for nanoelectronic, and
spintronic applications [5,6]. Computational methods are Important because
they allow the prediction of many properties and identification of important
interactions at molecular levels [4-7]. In this work a computational investigation
in the framework of Density Functional Theory DFT has been carried out. We
used Molecular Dynamics procedure in order to compute the most stable
mechanical structures, working with REAXFF package. The density of state DOS
was calculated with DFT for those equilibrium configuration using FHI-AIMS
package [9, 10]. The DFT calculations were performed using a plane-wave basis
set, and the generalized gradient approximation (GGA) of Perdew-Burke-
Ernzerhof for the exchange-correlation energy [11].
Acknowledgment:
The authors thankfully acknowledge computer resources, technical advise and
support provided by Laboratorio Nacional de Supercómputo del Sureste de
México (LNS), a member of the CONACYT national laboratories, with project
No 201801066C.
Keywords: ZnO, Molecular Dynamics, DFT
Presenting authors email: stephania.anaya@gmail.com