Band Structure of Sr Doped into Bulk Wurtzite ZnO: A DFT Study.

  • Abdalla Abdelrahman Mohamed
  • Tasneem Babiker Abdalrahman
Keywords: Doping, DFT, Wurtizte, Wide Semiconductor


This work investigates the structural and electronic properties of pure and Sr-doped ZnO using first principles density functional calculations (DFT). The calculations were carried out using GGA-BLYP functional. This functional underestimates the band gap value in semiconductors but does not affect the accuracy of the related properties of the crystals. The Sr-doping caused increase in lattice volume and slight distortions at the unit cell parameters in a wurtzite structure. The doping process presented increase in the band-gap energy Eg at low percentages 25%, 37.5% and 50% with indirect bang gap and direct band gap at high percentages 62.5%, 75%, 87.5% and 100%.which we can called it wide indirect band gap. These results can be use as a foundation for more in depth calculations which can be used on optical and Photo-catalytic applications.


- Becke, Axel D. 1988. “Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior.” Physical Review A 38 (6): 3098.
- Becke: Density‐functional Thermg ochemistry. III.... - Google Scholar.” n.d. Accessed February 15, 2019.
- Effect of Phase Transition on the Optoelectronic Properties of Zn1−xMgxS: Journal of Applied Physics: Vol 112, No 7.” n.d. Accessed August 31, 2019.
- Journal of Applied Crystallography 10.1107/S1600576714003379 - بحث
Google.” n.d. Accessed August 23, 2019.
- Kalay, M., H. H. Kart, S. Özdemir Kart, and T. Çağın. 2009. “Elastic Properties and Pressure Induced Transitions of ZnO Polymorphs from First-Principle Calculations.” Journal of Alloys and Compounds 484 (1): 431–38.
- Klingshirn, Claus F., Andreas Waag, Axel Hoffmann, and Jean Geurts. 2010. Zinc Oxide: From Fundamental Properties towards Novel Applications. Vol. 120. Springer Science & Business Media.
- Mahmood, Asad, Fatih Tezcan, Gülfeza Kardaş, and Faruk Karadağ. 2017. “Effect of Sr Doping on the Electronic Band Structure and Optical Properties of ZnO: A First Principle Calculation.” Journal of Applied Physics 122 (11): 113102.
- Mohamad, Ahmad Azmin, Muhammad Syafiq Hassan, Muhamad Kamil Yaakob, Mohamad Fariz Mohamad Taib, Fadhlul Wafi Badrudin, Oskar Hasdinor Hassan, and Muhd Zu Azhan Yahya. 2017. “First-Principles Calculation on Electronic Properties of Zinc Oxide by Zinc–Air System.” Journal of King Saud University - Engineering Sciences 29 (3): 278–83.
- Moradian, Rostam, and Masoud Shahrokhi. 2013. “Structural, Electronic and Optical Properties of Zn1−xSrxO Nanotubes: First Principles Study.” Journal of Physics and Chemistry of Solids 74 (8): 1063–68.
- Mousavi, Seyed Javad. 2017. “First–Principle Calculation of the Electronic and Optical Properties of Nanolayered ZnO Polymorphs by PBE and MBJ Density Functionals” 2 (4): 18.
- Pseudopotentials - QUANTUMESPRESSO.” n.d. Accessed August 31, 2019.
- Schreyer, M., L. Guo, S. Thirunahari, F. Gao, and M. Garland. 2014. “Simultaneous Determination of Several Crystal Structures from Powder Mixtures: The Combination of Powder X-Ray Diffraction, Band-Target Entropy Minimization and Rietveld Methods.” Journal of Applied Crystallography 47 (2): 659–67.
- Shen, L., R. Q. Wu, H. Pan, G. W. Peng, M. Yang, Z. D. Sha, and Y. P. Feng. 2008. “Mechanism of Ferromagnetism in Nitrogen-Doped ZnO: First-Principle Calculations.” Physical Review B 78 (7): 073306.
- Structural and Optoelectronic Properties of the Zinc Titanate Perovskite and Spinel by Modified Becke–Johnson Potential.” 2013. Physica B: Condensed Matter 420 (July): 54–57.
- Vijayan, T. A., R. Chandramohan, S. Valanarasu, J. Thirumalai, and S. P. Subramanian. 2008. “Comparative Investigation on Nanocrystal Structure, Optical, and Electrical Properties of ZnO and Sr-Doped ZnO Thin Films Using Chemical Bath Deposition Method.” Journal of Materials Science 43 (6): 1776–82.