Eliminating ultraviolet optical absorption through Fe-impurity engineering: Ab initio study of the nonlinear optical crystal K2Al2B2O7
學年 98
學期 2
出版(發表)日期 2010-07-01
作品名稱 Eliminating ultraviolet optical absorption through Fe-impurity engineering: Ab initio study of the nonlinear optical crystal K2Al2B2O7
作品名稱(其他語言)
著者 Lin, Z. S.; Xu, L. F.; Liu, Lijuan; Xu, J.; Lee, M. H.; Fang, Z.; Chen, C. T.
單位 淡江大學物理學系
出版者 College Park: American Physical Society
著錄名稱、卷期、頁數 Physical Review B 82(3), 035124(6pages)
摘要 We show, based on systematic first-principles calculations, that the ultraviolet (UV) optical properties of the nonlinear optical crystal K2Al2B2O7 can be dramatically improved by eliminating the Fe impurity through the controlling of Fe charge state during crystal growth. Our results reveal that the Fe3+ impurity can easily replace the Al site with very low formation energy, resulting in the strong UV absorption which can be quantitatively understood from the formation of in-gap states and corresponding p-d transition. Moreover, it is demonstrated that modification of the Fe charge state greatly increases its formation energy, which prevents it from incorporation into the crystal during the growth process and results in the elimination of these absorption peaks and the improvement of UV optical properties.
關鍵字
語言 en
ISSN 1098-0121; 1550-235X
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度
國別 USA
公開徵稿
出版型式 紙本
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