Journal of Inorganic Materials ›› 2018, Vol. 33 ›› Issue (6): 635-640.doi: 10.15541/jim20170349

• Orginal Article • Previous Articles     Next Articles

Zn1-xMgxO: Band Structure and Simulation as Window Layer for CdTe Solar Cell by SCAPS Software

Xu HE1,2(), Sheng-Qiang REN1, Chun-Xiu LI1, Li-Li WU1(), Jing-Quan ZHANG1, Zheng DU3   

  1. 1. College of Materials Science and Engineering, Sichuan University, Chengdu 610065, China
    2. Chengdu Textile College, Chengdu 611731, China
    3. National Supercomputing Center in Shenzhen, Shenzhen 518055, China
  • Received:2017-07-20 Revised:2017-10-13 Online:2018-06-20 Published:2018-05-24
  • About author:HE Xu. E-mail:
  • Supported by:
    National High Technology Research and Development(2015AA050610)


In this paper, the band structure of Zn1-xMgxO(ZMO) alloy with different Mg compositions by using first-principles calculations with GGA+U method was studied. The calculation results show that position of conduction band offset and Fermi level of Zn1-xMgxO move towards the vacuum level while the band gap becomes wider with the increasing Mg concentration. Based on theoretical calculation results of ZMO, ZMO/CdTe, CdS/CdTe solar cells were modeled using SCAPS software and its device performances were simulated and analyzed in detail. The results indicate that the conversion efficiency of CdTe solar cell with ZMO is higher than that of solar cell with CdS due to the high open circuit voltage and short circuit current density when x in Zn1-xMgxO is in the range of 0-0.125. Efficiency of CdTe solar cells with ZMO reaches 18.29% because the recombination decreases obviously resulting from appropriate conduction band offset about 0.13 eV at ZMO/CdTe interface. These data provide a theoretical guidance for design and fabrication of high efficiency CdTe solar cells.

Key words: Zn1-xMgxO, band structure, solar cell, conversion efficiency

CLC Number: 

  • O447