Influence of carbon and phosphorus doping on electronic properties of ZnO
| Title | Influence of carbon and phosphorus doping on electronic properties of ZnO |
| Publication Type | Journal Article |
| Year of Publication | 2016 |
| Authors | Sharma, V, Prasad, M, Jadkar, S, Pal, S |
| Journal | Journal of Materials Science-Materials in Electronics |
| Volume | 27 |
| Issue | 12 |
| Pagination | 12318-12322 |
| Date Published | DEC |
| Abstract | ZnO is one of the most promising candidate for photoelectrochemical splitting of water for hydrogen production. To increase the efficiency of ZnO based photoelectrochemical cell, its band-gap and band edges should be tailored to match visible light spectra and water redox potential respectively. In this paper, First-principles density functional theory calculations have been performed to evaluate the effect of non-metal dopants on electronic properties of ZnO. The model structures of X-doped ZnO were constructed using 32-atom 2 x 2 x 2 supercell of wurtzite ZnO with one O atom replaced with X (carbon C, phosphorus P). With respect to the electronic band structure, C (2p), P (3p) states are located above the valence band maximum of ZnO and mixing of these states is feeble to produce significant band gap narrowing. Doping of these non-metals dopants helps in the creation of isolated states which enhances visible light absorption of ZnO. Our theoretical calculations are consistent with the experimental results of C (P) doped ZnO and fully explains its visible light activity on non-metal doping. |
| DOI | 10.1007/s10854-016-5192-z |
| Type of Journal (Indian or Foreign) | Foreign |
| Impact Factor (IF) | 1.798 |
Divison category:
Physical and Materials Chemistry