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Structural, electronic and magnetic properties of Ti-doped polar and nonpolar GaN surfaces


Mendoza Estrada, Victor Julio
González García, Alvaro
López Pérez, William
Pinilla, Carlos C.
González Hernández, Rafael J.

Artículo de revista

2017-03-09

Journal of Crystal Growth

https://doi.org/DOI: 10.1016/j.jcrysgro.2017.03.017

00220248

Magnetic materialsBuscar en Repositorio UMECIT
NitridesBuscar en Repositorio UMECIT
Ohmic contactsBuscar en Repositorio UMECIT
Semiconducting III-V materialsBuscar en Repositorio UMECIT

Based on density functional theory, first-principles calculations were performed in order to study the titanium incorporation on polar and nonpolar GaN surfaces. The formation energy calculations indicate that Ti impurity atoms prefer to incorporate in surface layers (first and second) of GaN. It is also concluded that the incorporation of Ti atoms in Ga-substitutional sites are more energetically favorable compared with N-substitutional or interstitial sites on the polar and nonpolar GaN surfaces. For Ti-rich growth conditions, formation energy calculations show the formation of TixN layers on the a and c GaN surfaces, which corroborates recent experimental observations. Results also display that the 3d-Ti states are the responsible for the metallization of the surface on the c and m planes, forming an intermetallic alloy (TixN), which could be used as low-resistance ohmic contacts for GaN. In addition, the magnetic properties with Ti doping show magnetization of about 1.0 μB/Ti atom for the nonpolar GaN surfaces.

http://hdl.handle.net/11323/1804

  • Artículos científicos [2634]

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