Sains Malaysiana 43(6)(2014): 813-817

A Study of Cr doping on the Structural and Electronic Properties of ZnO: A First Principles Study

(Kajian Pengedopan Cr terhadap Sifat Struktur dan Elektronik ZnO: Kajian Prinsip Pertama)

BAKHTIAR UL HAQ¹, R. AHMED¹*, A. SHAARI¹, A. AFAQ²& R. HUSSIN³

¹Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, 81310 Skudai,

Johor Darul Takzim, Malaysia

²Center of Excellence in Solid State Physics, University of the Punjab, Quid-e-Azam Campus, Lahore-54590, Pakistan

³Ibnu Sina Institute for Fundamental Science Studies, Universiti Teknologi Malaysia, 81310 UTM Skudai, Johor Darul Takzim, Malaysia

Received: 13 March 2013/Accepted: 26 December 2013

ABSTRACT

The central theme of nanotechnology to miniaturize devices has stimulated interest in diluted magnetic semiconductors (DMS). DMS that simultaneously exhibit magnetic and semiconducting behavior are capable of parting properties of two different function devices into one. In this research we present our first principles investigations related to the structural and electronic properties of, Cr doped zinc-blende (ZB) ZnO, DMS. These calculations are carried out using full potential linearized augmented plane wave plus local orbital (FP-L(APW+lo)) with generalized gradient approximations approach as implemented in WIEN2k code. In this study, the effect of Cr doping on lattice parameters, spin polarized electronic band structure, density of states (DOS) of ZnO is presented and analyzed in detail.

Keywords: Density functional theory; FP-LAPW; gradient and other corrections; local density approximation; magnetic semiconductors; transition metals and alloys; ZnO

ABSTRAK

Tema utama nano teknologi dalam pengecilan saiz peranti telah merangsang minat dalam semikonduktor magnet cair (DMS). DMS pada masa yang sama mempamerkan sifat magnet dan semikonduktor berkemampuan untuk menjadikan dua peranti yang mempunyai fungsi berbeza dalam satu. Dalam penyelidikan ini, kami membentangkan prinsip pertama penyelidikan yang berkaitan dengan sifat-sifat struktur dan elektronik, Cr didopkan zink-blend (ZB) ZnO, DMS. Pengiraan ini dijalankan dengan menggunakan keupayaan penuh linear gelombang satah terimbuh ditambah orbitan tempatan (FP-L(APW + lo)) dengan pendekatan anggaran kecerunan teritlak seperti yang dilaksanakan dalam kod WIEN2k. Dalam kajian ini, kesan pengedopan Cr pada parameter kekisi, struktur jalur elektronik spin terkutub dan ketumpatan keadaan (DOS) daripada ZnO dibentangkan serta dianalisis secara terperinci.

Kata kunci: FP-LAPW; kecerunan dan pembaikan lain; penganggaran ketumpatan tempatan; semikonduktor magnet; teori ketumpatan fungsian; transisi logam dan aloi; ZnO

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*Corresponding author; email: rashidahmed@utm.my