The Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal
Comprehensive ab initio electronic structure calculations were performed for a newly developed deep-ultraviolet (DUV) non-linear optical (NLO) crystal Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> (CBOF) using the first principle method. Fift...
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2021
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oai:doaj.org-article:af1229930d754a9fba02615610861f452021-11-25T17:19:43ZThe Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal10.3390/cryst111114302073-4352https://doaj.org/article/af1229930d754a9fba02615610861f452021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4352/11/11/1430https://doaj.org/toc/2073-4352Comprehensive ab initio electronic structure calculations were performed for a newly developed deep-ultraviolet (DUV) non-linear optical (NLO) crystal Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> (CBOF) using the first principle method. Fifteen point defects including interstitial, vacancy, antisite, Frenkel, and Schottky of Ca, O, F, and B atoms in CBOF were thoroughly investigated as well as their effects on the optical absorption properties. Their formation energies and the equilibrium concentrations were also calculated by ab initio total energy calculations. The growth morphology was quantitatively analyzed using the Hartman–Perdok approach. The formation energy of interstitial F (Fi) and antisite defect O<sub>F</sub> were calculated to be approximately 0.33 eV and 0.83 eV, suggesting that they might be the dominant defects in the CBOF material. The absorption centers might be induced by the O and F vacancies (V<sub>F</sub>, V<sub>O</sub>), interstitial B and O (O<sub>i</sub>, B<sub>i</sub>), and the antisite defect O substitute of F (O<sub>F</sub>), which might be responsible for lowering the damage threshold of CBOF. The ionic conductivity might be increased by the Ca vacancy (V<sub>ca</sub>), and, therefore, the laser-induced damage threshold decreases.Xuejiao WangBenyan XuKunpeng WangZhenyou LiJianxiu ZhangLanju LiangLongfei LiYanbiao RenYong LiuMeng LiuDongfeng XueMDPI AGarticlenon-linear optical materialsCa<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> crystalab initio calculationlaser-induced damageCrystallographyQD901-999ENCrystals, Vol 11, Iss 1430, p 1430 (2021) |
| institution |
DOAJ |
| collection |
DOAJ |
| language |
EN |
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non-linear optical materials Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> crystal ab initio calculation laser-induced damage Crystallography QD901-999 |
| spellingShingle |
non-linear optical materials Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> crystal ab initio calculation laser-induced damage Crystallography QD901-999 Xuejiao Wang Benyan Xu Kunpeng Wang Zhenyou Li Jianxiu Zhang Lanju Liang Longfei Li Yanbiao Ren Yong Liu Meng Liu Dongfeng Xue The Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal |
| description |
Comprehensive ab initio electronic structure calculations were performed for a newly developed deep-ultraviolet (DUV) non-linear optical (NLO) crystal Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> (CBOF) using the first principle method. Fifteen point defects including interstitial, vacancy, antisite, Frenkel, and Schottky of Ca, O, F, and B atoms in CBOF were thoroughly investigated as well as their effects on the optical absorption properties. Their formation energies and the equilibrium concentrations were also calculated by ab initio total energy calculations. The growth morphology was quantitatively analyzed using the Hartman–Perdok approach. The formation energy of interstitial F (Fi) and antisite defect O<sub>F</sub> were calculated to be approximately 0.33 eV and 0.83 eV, suggesting that they might be the dominant defects in the CBOF material. The absorption centers might be induced by the O and F vacancies (V<sub>F</sub>, V<sub>O</sub>), interstitial B and O (O<sub>i</sub>, B<sub>i</sub>), and the antisite defect O substitute of F (O<sub>F</sub>), which might be responsible for lowering the damage threshold of CBOF. The ionic conductivity might be increased by the Ca vacancy (V<sub>ca</sub>), and, therefore, the laser-induced damage threshold decreases. |
| format |
article |
| author |
Xuejiao Wang Benyan Xu Kunpeng Wang Zhenyou Li Jianxiu Zhang Lanju Liang Longfei Li Yanbiao Ren Yong Liu Meng Liu Dongfeng Xue |
| author_facet |
Xuejiao Wang Benyan Xu Kunpeng Wang Zhenyou Li Jianxiu Zhang Lanju Liang Longfei Li Yanbiao Ren Yong Liu Meng Liu Dongfeng Xue |
| author_sort |
Xuejiao Wang |
| title |
The Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal |
| title_short |
The Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal |
| title_full |
The Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal |
| title_fullStr |
The Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal |
| title_full_unstemmed |
The Electronic Structural and Defect-Induced Absorption Properties of a Ca<sub>2</sub>B<sub>10</sub>O<sub>14</sub>F<sub>6</sub> Crystal |
| title_sort |
electronic structural and defect-induced absorption properties of a ca<sub>2</sub>b<sub>10</sub>o<sub>14</sub>f<sub>6</sub> crystal |
| publisher |
MDPI AG |
| publishDate |
2021 |
| url |
https://doaj.org/article/af1229930d754a9fba02615610861f45 |
| work_keys_str_mv |
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