Fig. 1.
(Color online) Supercell of ZnO for (a) ZnO, (b) Na$_{\mathrm{Zn}}$ , (c) Na$_{\mathrm{Zn}}$ -S$_{\mathrm{O}}$ , and (d) Na$_{\mathrm{in}}$ -S$_{\mathrm{O}}$ .
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| Citation: |
Xingyi Tan, Qiang Li, Yongdan Zhu. First-principles study of p-type ZnO by S-Na co-doping[J]. Journal of Semiconductors, 2017, 38(8): 083001. doi: 10.1088/1674-4926/38/8/083001
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X Y Tan, Q Li, Y D Zhu. First-principles study of p-type ZnO by S-Na co-doping[J]. J. Semicond., 2017, 38(8): 083001. doi: 10.1088/1674-4926/38/8/083001.
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First-principles study of p-type ZnO by S-Na co-doping
DOI: 10.1088/1674-4926/38/8/083001
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Abstract
Using the first-principles method based on the density functional theory, the formation energy, electronic structures of S-Na co-doping in ZnO were calculated. The calculated results show that NaZn-SO have smaller formation energy than Nain-SO in energy ranges from -3.10 to 0 eV of μO, indicating that it opens up a new opportunity for growth the p-type ZnO. The band structure shows that the NaZn system is a p-type direct-band-gap semiconductor material and the calculated band gap (0.84 eV) is larger than pure ZnO (0.74 eV). The NaZn-SO system is also a p-type semiconductor material with a direct band gap (0.80 eV). The influence of S-Na co-doping in ZnO on p-type conductivity is also discussed. The effective masses of NaZn-SO are larger than effective masses of NaZn and the NaZn-SO have more hole carriers than NaZn, meaning the hole in the NaZn-SO system may have a better carrier transfer character. So we inferred that NaZn-SO should be a candidate of p-type conduction.-
Keywords:
- p-type ZnO,
- electronic structures,
- conductive property
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References
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