Magnetic ordering and electronic properties of Pd‐doped ZnO

Abstract

We carried out first-principles spin-polarized calculations in order to provide comprehensive information regarding the structural, electronic and magnetic properties of the Pd x Zn 1-x O (with x ¼ 0.0625) semiconductor. The highly accurate allelectron full-potential linearized augmented plane wave method was used to calculate total energy and electronic structure of the Pd-doped ZnO semiconductor. The recently developed Wu-Cohen generalized gradient approximation to the exchange correlation functional was adopted. The results indicate that the ferromagnetic ground state originates from the strong hybridization between Pd-4d and O-2p states, which is in agreement with previous studies on 4d doping in wide gap semiconductors. This article shows that 4d transition metals such as palladium may also be considered as candidates to explore new half-metallic ferromagnetism in semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.ß 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim 1 Introduction The possibility of manipulating the spin of the electron, as well as the charge, opens up fascinating routes for processing information and data storage. This is particularly exciting in terms of semiconductor spintronics, where conventional charge-based electronics could be replaced with devices possessing both spin and charge functionality. Dilute magnetic semiconductors (DMS) are being actively investigated in the development of spintronic devices. While there has been much work on the III-V DMS materials, notably (In,Mn)As and (Ga,Mn)As, their ferromagnetic Curie temperatures (T c ) (90 K for (In,Mn)As [1] and 172 K for (Ga,Mn)As [2]) are too low for practical applications. The realization of practical commercial or mobile devices will require the development of semiconductors that can retain their magnetic properties above room temperature. As a result, significant research effort has been focused on developing alternative DMS materials with higher Curie temperatures [3]. In particular, the investigation of ZnO has attracted a great deal of attention because ZnO-based DMS has been viewed as a promising candidate for the realization of a near-or aboveroom-temperature ferromagnetic semiconductors [4].Zinc oxide (ZnO) is a wide band gap semiconductor with optoelectronic properties that make it an attractive candidate

Antimicrobial Activity of Pd‐Doped ZnO Sol‐Gel‐Derived Films

“…Only diffraction peaks from ZnO (nor palladium) were detected. The palladium ionic radius (0.80 Å) is close in size to that of Zn 2+ (0.74 Å), indicating the possible substitution of the Zn 2+ positions into the ZnO cell, as has been established by computational calculations for 6.25 Pd mol % into the hexagonal ZnO matrix . At higher Pd content, an octahedral interstitial site into the cell could also be occupied, as mentioned by Hussein .…”

The Effects of Pt-Doped TiO2 Nanoparticles and Thickness of Semiconducting Layers at Photoanode in the Improved Performance of Dye-Sensitized Solar Cells

“…When each feature of the EIS was characterized by an electrical circuit using software that contains resistance, capacitance, or constant phase elements that are connected in series or parallel to form an equivalent circuit, as shown in Figure 9, then we found that the resistance R 1 was in parallel with the constant phase element CPE 1 , which was responsible for impedance at the Pt/electrolyte interface [36,37]. The CPE distributed element was introduced for dispersive characteristics of the interfacial capacitance [38,39].…”