First-principles investigation on the optoelectronic performance of Mg doped and Mg–Al co-doped ZnO

Abstract We investigate the band structure, density of states and optical properties of Mg doped and Mg–Al co-doped ZnO by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density function theory (DFT). By introducing the impurity atoms of Mg, the band gap increases with increasing the content of Mg but decreases in the Mg–Al co-doped ZnO structure, while the electrical conductivity increases apparently. Both the absorptivity and the reflectivity of the optical properties decline significantly after co-doping. Specifically, the blue shift arises in the absorption edge and the absorptivity decreases with the increase of Mg content in the range of 350–600 nm. Our analysis indicates that the Mg–Al doping can enhance the transmittance with a certain thickness.

[1]  S. Angappane,et al.  Synthesis, characterization and photoresponse study of undoped and transition metal (Co, Ni, Mn) doped ZnO thin films , 2013 .

[2]  Tao Wang,et al.  Low temperature synthesis wide optical band gap Al and (Al, Na) co-doped ZnO thin films , 2011 .

[3]  Haiying Yang,et al.  Investigation on optoelectronic performances of Al, N codoped ZnO: First-principles method , 2015 .

[4]  First-principle study of optical properties of (N, Ga) codoped ZnO , 2012 .

[5]  S. Goumri‐Said,et al.  Ab initio study of the bandgap engineering of Al1−xGaxN for optoelectronic applications , 2010, 1011.1573.

[6]  Non-ferromagnetic behavior in Ag–N codoped ZnO: First-principle calculations , 2015 .

[7]  J. Vijaya,et al.  Experimental and first-principles DFT studies of electronic, optical and magnetic properties of cerium–manganese codoped zinc oxide nanostructures , 2015 .

[8]  Arvind P. Singh,et al.  Highly efficient green light harvesting from Mg doped ZnO nanoparticles: Structural and optical studies , 2013 .

[9]  Wenguo Xu,et al.  First-principles study of electronic structures and photocatalytic activity of low-Miller-index surfaces of ZnO , 2013 .

[10]  Haiying Yang,et al.  Experimental and Numerical Evaluation on Optical Properties of Al‐Doped ZnO Film Materials , 2014 .

[11]  L. Jingjing,et al.  The effect of Mg and Al co-doping on the structural and photoelectric properties of ZnO thin film , 2014 .

[12]  E. Walter,et al.  Acceptors in ZnO , 2015 .

[13]  N. Budini,et al.  Effect of thickness on structural and electrical properties of Al-doped ZnO films , 2015 .

[14]  P. Nascente,et al.  Electrical, optical, and structural properties of thin films with tri-layers of AZO/ZnMgO/AZO grown by filtered vacuum arc deposition , 2012 .

[15]  V. Walle,et al.  Hydrogen as a cause of doping in zinc oxide , 2000 .

[16]  A. Hallén,et al.  Effect of implanted species on thermal evolution of ion-induced defects in ZnO , 2014 .

[17]  Aron Walsh,et al.  Electronic Structure and Phase Stability of MgO, ZnO, CdO, and Related Ternary Alloys , 2008 .

[18]  H. Lassri,et al.  Explanation of ferromagnetism origin in C-doped ZnO by first principle calculations , 2015 .

[19]  Haiying Yang,et al.  Impact of high pressure on the optical and electrical properties of indium-doped n-type wurtzite zinc oxide according to first principles , 2014 .

[20]  Wei Cheng,et al.  First-principles study on the bandgap modulation of Be and Mg co-doped ZnO systems , 2009 .

[21]  Zhenjie Zhao,et al.  Room temperature ferromagnetism and cooling effect in dilute Co-doped ZnS nanoparticles with zinc blende structure , 2014 .

[22]  C. Okoye Theoretical study of the electronic structure, chemical bonding and optical properties of KNbO3 in the paraelectric cubic phase , 2003 .

[23]  Hsuan-Chung Wu,et al.  First-principles calculations of electronic structure and optical properties of Boron-doped ZnO with intrinsic defects , 2015 .

[24]  Junming Xu,et al.  First-principle investigation of K–N dual-acceptor codoping for p-ZnO , 2015 .

[25]  R. Shukla,et al.  Growth of transparent conducting nanocrystalline Al doped ZnO thin films by pulsed laser deposition , 2006 .

[26]  Tomoji Kawai,et al.  Pulsed laser reactive deposition of p-type ZnO film enhanced by an electron cyclotron resonance source , 2001 .

[27]  Wenguo Xu,et al.  First-principles study of Si atoms adsorbed on ZnO (0001) surface and the effect on electronic and optical properties , 2014 .

[28]  Jian Meng,et al.  Al-doping effects on structure and optical properties of ZnO nanostructures , 2014 .

[29]  Wen-Yang Chang,et al.  Electromechanical and Photoluminescence Properties of Al-doped ZnO Nanorods Applied in Piezoelectric Nanogenerators , 2015 .

[30]  M. Izadifard,et al.  Studying Mn- and Ni-doped ZnO Thin Films Synthesized by the Sol–Gel Method , 2012 .

[31]  G. Kaur,et al.  Pulsed laser deposited Al-doped ZnO thin films for optical applications , 2015 .

[32]  张明,et al.  First-principles calculation of electronic structure of Mg x Zn 1-x O codoped with aluminium and nitrogen , 2011 .

[33]  Yongsheng Liu,et al.  The interaction between oxygen vacancies and doping atoms in ZnO , 2015 .

[34]  E. Burstein Anomalous Optical Absorption Limit in InSb , 1954 .

[35]  T. Moss The Interpretation of the Properties of Indium Antimonide , 1954 .

[36]  A. Benyoussef,et al.  On the transparent conducting oxide Al doped ZnO: First Principles and Boltzmann equations study , 2014 .

[37]  B. Hartiti,et al.  Structural, optical and electrical properties of ZnO:Al thin films for optoelectronic applications , 2014 .