First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion
CuI has attracted much attention for the optoelectronic devices due to the wide band gap of 3.1 eV (p-type). Previous theoretical and experimental results demonstrate doping successfully tunes stability of the intrinsic defects in CuI. We study the diffusion and electronic properties of CuI doped wi...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-07-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379722003138 |
| _version_ | 1828334986039656448 |
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| author | Lingchun Jia Yingli Chang Ge Song Xiaolin Liu Mu Gu Jiajie Zhu |
| author_facet | Lingchun Jia Yingli Chang Ge Song Xiaolin Liu Mu Gu Jiajie Zhu |
| author_sort | Lingchun Jia |
| collection | DOAJ |
| description | CuI has attracted much attention for the optoelectronic devices due to the wide band gap of 3.1 eV (p-type). Previous theoretical and experimental results demonstrate doping successfully tunes stability of the intrinsic defects in CuI. We study the diffusion and electronic properties of CuI doped with Li, Na, Mg, F, Cl, and Br using first-principles calculations. Importantly, the low diffusion energy barriers (<0.6 eV) enable uniform distribution of the dopants. Br, Cl, and F at the I site reduce the band gap to 1.08, 1.06, and 1.00 eV as compared to 1.09 eV for undoped CuI. The anion at the interstitial site introduces some unoccupied states at 0.06 eV above the valence band maximum, enhancing the p-type conductivities. |
| first_indexed | 2024-04-13T21:39:33Z |
| format | Article |
| id | doaj.art-12996ad920ff491097133d11c4913ace |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-04-13T21:39:33Z |
| publishDate | 2022-07-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-12996ad920ff491097133d11c4913ace2022-12-22T02:28:48ZengElsevierResults in Physics2211-37972022-07-0138105595First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anionLingchun Jia0Yingli Chang1Ge Song2Xiaolin Liu3Mu Gu4Jiajie Zhu5College of Information Technology, Shanghai Ocean University, Huchenghuan Rd 999, Shanghai 201306, PR ChinaCollege of Information Technology, Shanghai Ocean University, Huchenghuan Rd 999, Shanghai 201306, PR ChinaCollege of Information Technology, Shanghai Ocean University, Huchenghuan Rd 999, Shanghai 201306, PR China; Corresponding authors.School of Physics Science and Engineering, Tongji University, Siping Rd 1239, Shanghai 200092, PR ChinaSchool of Physics Science and Engineering, Tongji University, Siping Rd 1239, Shanghai 200092, PR ChinaSchool of Physics Science and Engineering, Tongji University, Siping Rd 1239, Shanghai 200092, PR China; Corresponding authors.CuI has attracted much attention for the optoelectronic devices due to the wide band gap of 3.1 eV (p-type). Previous theoretical and experimental results demonstrate doping successfully tunes stability of the intrinsic defects in CuI. We study the diffusion and electronic properties of CuI doped with Li, Na, Mg, F, Cl, and Br using first-principles calculations. Importantly, the low diffusion energy barriers (<0.6 eV) enable uniform distribution of the dopants. Br, Cl, and F at the I site reduce the band gap to 1.08, 1.06, and 1.00 eV as compared to 1.09 eV for undoped CuI. The anion at the interstitial site introduces some unoccupied states at 0.06 eV above the valence band maximum, enhancing the p-type conductivities.http://www.sciencedirect.com/science/article/pii/S2211379722003138CuIDopingDiffusionElectronic properties |
| spellingShingle | Lingchun Jia Yingli Chang Ge Song Xiaolin Liu Mu Gu Jiajie Zhu First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion Results in Physics CuI Doping Diffusion Electronic properties |
| title | First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion |
| title_full | First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion |
| title_fullStr | First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion |
| title_full_unstemmed | First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion |
| title_short | First-principles calculations on the diffusion and electronic properties of CuI doped by cation and anion |
| title_sort | first principles calculations on the diffusion and electronic properties of cui doped by cation and anion |
| topic | CuI Doping Diffusion Electronic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2211379722003138 |
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