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Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights.

Journal Article


Abstract


  • The recent renaissance of the use of rare-earth-doped yttrium orthoaluminate as an ideal laser material has generated significant interest; however, the unique structural features underlying many of its outstanding optical properties still require elucidation. To solve this intriguing problem, we performed a systematic first-principles study; the results of the study reveal a new stable phase for Tm3+-doped YAlO3 (YAP), of monoclinic Pm symmetry, with an 80-atom per unit cell. An unbiased CALYPSO structure search indicates that the Tm3+ impurity ion tends to substitute the position of Y3+ in the YAP crystal lattice. Electronic band structure calculations reveal that the insulated behaviors of YAP are significantly eliminated after doping the impure Tm3+ ions, as evidenced by the minor energy gap of about 0.4 eV, which is close to the band gap energy of a 2 μm emitter source. On the basis of our developed crystal-field theory method, the 4f12 electronic structures and energies of Tm3+ ions in the YAP crystal are calculated. The theoretical results indicate that the electric-dipole-induced transition 3H43H5 is mainly responsible for producing the light wave at approximately 2.3 μm. The present results provide an essential understanding of the rare-earth-ion-doped lasing materials and serve as a practical tool for further exploration of such materials.

Publication Date


  • 2016

Citation


  • Ju, M., Lu, C., Yeung, Y., Kuang, X., Wang, J., & Zhu, Y. (2016). Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights.. ACS applied materials & interfaces, 8(44), 30422-30429. doi:10.1021/acsami.6b09079

Web Of Science Accession Number


Start Page


  • 30422

End Page


  • 30429

Volume


  • 8

Issue


  • 44

Abstract


  • The recent renaissance of the use of rare-earth-doped yttrium orthoaluminate as an ideal laser material has generated significant interest; however, the unique structural features underlying many of its outstanding optical properties still require elucidation. To solve this intriguing problem, we performed a systematic first-principles study; the results of the study reveal a new stable phase for Tm3+-doped YAlO3 (YAP), of monoclinic Pm symmetry, with an 80-atom per unit cell. An unbiased CALYPSO structure search indicates that the Tm3+ impurity ion tends to substitute the position of Y3+ in the YAP crystal lattice. Electronic band structure calculations reveal that the insulated behaviors of YAP are significantly eliminated after doping the impure Tm3+ ions, as evidenced by the minor energy gap of about 0.4 eV, which is close to the band gap energy of a 2 μm emitter source. On the basis of our developed crystal-field theory method, the 4f12 electronic structures and energies of Tm3+ ions in the YAP crystal are calculated. The theoretical results indicate that the electric-dipole-induced transition 3H43H5 is mainly responsible for producing the light wave at approximately 2.3 μm. The present results provide an essential understanding of the rare-earth-ion-doped lasing materials and serve as a practical tool for further exploration of such materials.

Publication Date


  • 2016

Citation


  • Ju, M., Lu, C., Yeung, Y., Kuang, X., Wang, J., & Zhu, Y. (2016). Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights.. ACS applied materials & interfaces, 8(44), 30422-30429. doi:10.1021/acsami.6b09079

Web Of Science Accession Number


Start Page


  • 30422

End Page


  • 30429

Volume


  • 8

Issue


  • 44