Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A                         3                         Al                         2                         (PO                         4                         )                         3                          (A = Rb, K)

Ming Wen; Hongping Wu; Shichao Cheng; Jun Sun; Zhihua Yang; Xiaohong Wu; Shilie Pan

doi:10.1039/c8qi01249k

Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K)

Ming Wen
, Hongping Wu
, Shichao Cheng
, Jun Sun
, Zhihua Yang
, Xiaohong Wu^*
, Shilie Pan

^*Corresponding author for this work

School of Chemistry and Chemical Engineering, Harbin Institute of Technology
Xinjiang Technical Institute of Physics and Chemistry
Xinjiang University

Research output: Contribution to journal › Article › peer-review

36 Scopus citations

Abstract

Two alkali metal orthophosphates, A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K), have been synthesized through a high temperature solution method. Rb ₃ Al ₂ (PO ₄ ) ₃ and K ₃ Al ₂ (PO ₄ ) ₃ crystallize in different space groups Cmc2 ₁ and Pna2 ₁ , respectively, and they both feature an [Al ₂ P ₃ O ₁₂ ] ^3- anionic framework composed of isolated PO ₄ and AlO ₄ tetrahedra. Their ultraviolet (UV) cut-off edges are both below 240 nm. The electron densities of states (DOS) calculations suggest that the interaction between oxygen and rubidium/potassium determines their band gaps and the nonbonding O 2p orbitals limit their UV cut-off edges towards the deep UV region. Rb ₃ Al ₂ (PO ₄ ) ₃ and K ₃ Al ₂ (PO ₄ ) ₃ exhibit second harmonic generation (SHG) responses of 0.6× and 0.4× KH ₂ PO ₄ (KDP), respectively. The origin of the SHG effect was studied by SHG density calculations. From the dipole moment calculations and structure comparison, it is indicated that the arrangements of P-O and Rb-O/K-O groups play significant roles in the SHG responses of A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K). Our results indicate that suitable arrangements of the units in phosphates may be essential to achieve large SHG responses.

Original language	English
Pages (from-to)	504-510
Number of pages	7
Journal	Inorganic Chemistry Frontiers
Volume	6
Issue number	2
DOIs	https://doi.org/10.1039/c8qi01249k
State	Published - Feb 2019
Externally published	Yes

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Wen, M., Wu, H., Cheng, S., Sun, J., Yang, Z., Wu, X., & Pan, S. (2019). Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K) Inorganic Chemistry Frontiers, 6(2), 504-510. https://doi.org/10.1039/c8qi01249k

Wen, Ming ; Wu, Hongping ; Cheng, Shichao et al. / Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K) In: Inorganic Chemistry Frontiers. 2019 ; Vol. 6, No. 2. pp. 504-510.

@article{486cb124e8dc4856ab73bca0185fdf3a,

title = " Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A 3 Al 2 (PO 4 ) 3 (A = Rb, K) ",

abstract = " Two alkali metal orthophosphates, A 3 Al 2 (PO 4 ) 3 (A = Rb, K), have been synthesized through a high temperature solution method. Rb 3 Al 2 (PO 4 ) 3 and K 3 Al 2 (PO 4 ) 3 crystallize in different space groups Cmc2 1 and Pna2 1 , respectively, and they both feature an [Al 2 P 3 O 12 ] 3- anionic framework composed of isolated PO 4 and AlO 4 tetrahedra. Their ultraviolet (UV) cut-off edges are both below 240 nm. The electron densities of states (DOS) calculations suggest that the interaction between oxygen and rubidium/potassium determines their band gaps and the nonbonding O 2p orbitals limit their UV cut-off edges towards the deep UV region. Rb 3 Al 2 (PO 4 ) 3 and K 3 Al 2 (PO 4 ) 3 exhibit second harmonic generation (SHG) responses of 0.6× and 0.4× KH 2 PO 4 (KDP), respectively. The origin of the SHG effect was studied by SHG density calculations. From the dipole moment calculations and structure comparison, it is indicated that the arrangements of P-O and Rb-O/K-O groups play significant roles in the SHG responses of A 3 Al 2 (PO 4 ) 3 (A = Rb, K). Our results indicate that suitable arrangements of the units in phosphates may be essential to achieve large SHG responses.",

author = "Ming Wen and Hongping Wu and Shichao Cheng and Jun Sun and Zhihua Yang and Xiaohong Wu and Shilie Pan",

note = "Publisher Copyright: {\textcopyright} 2019 the Partner Organisations.",

year = "2019",

month = feb,

doi = "10.1039/c8qi01249k",

language = "英语",

volume = "6",

pages = "504--510",

journal = "Inorganic Chemistry Frontiers",

issn = "2052-1545",

publisher = "Royal Society of Chemistry",

number = "2",

}

Wen, M, Wu, H, Cheng, S, Sun, J, Yang, Z, Wu, X & Pan, S 2019, ' Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K) ', Inorganic Chemistry Frontiers, vol. 6, no. 2, pp. 504-510. https://doi.org/10.1039/c8qi01249k

Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K) . / Wen, Ming; Wu, Hongping; Cheng, Shichao et al.
In: Inorganic Chemistry Frontiers, Vol. 6, No. 2, 02.2019, p. 504-510.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A 3 Al 2 (PO 4 ) 3 (A = Rb, K)

AU - Wen, Ming

AU - Wu, Hongping

AU - Cheng, Shichao

AU - Sun, Jun

AU - Yang, Zhihua

AU - Wu, Xiaohong

AU - Pan, Shilie

PY - 2019/2

Y1 - 2019/2

N2 - Two alkali metal orthophosphates, A 3 Al 2 (PO 4 ) 3 (A = Rb, K), have been synthesized through a high temperature solution method. Rb 3 Al 2 (PO 4 ) 3 and K 3 Al 2 (PO 4 ) 3 crystallize in different space groups Cmc2 1 and Pna2 1 , respectively, and they both feature an [Al 2 P 3 O 12 ] 3- anionic framework composed of isolated PO 4 and AlO 4 tetrahedra. Their ultraviolet (UV) cut-off edges are both below 240 nm. The electron densities of states (DOS) calculations suggest that the interaction between oxygen and rubidium/potassium determines their band gaps and the nonbonding O 2p orbitals limit their UV cut-off edges towards the deep UV region. Rb 3 Al 2 (PO 4 ) 3 and K 3 Al 2 (PO 4 ) 3 exhibit second harmonic generation (SHG) responses of 0.6× and 0.4× KH 2 PO 4 (KDP), respectively. The origin of the SHG effect was studied by SHG density calculations. From the dipole moment calculations and structure comparison, it is indicated that the arrangements of P-O and Rb-O/K-O groups play significant roles in the SHG responses of A 3 Al 2 (PO 4 ) 3 (A = Rb, K). Our results indicate that suitable arrangements of the units in phosphates may be essential to achieve large SHG responses.

AB - Two alkali metal orthophosphates, A 3 Al 2 (PO 4 ) 3 (A = Rb, K), have been synthesized through a high temperature solution method. Rb 3 Al 2 (PO 4 ) 3 and K 3 Al 2 (PO 4 ) 3 crystallize in different space groups Cmc2 1 and Pna2 1 , respectively, and they both feature an [Al 2 P 3 O 12 ] 3- anionic framework composed of isolated PO 4 and AlO 4 tetrahedra. Their ultraviolet (UV) cut-off edges are both below 240 nm. The electron densities of states (DOS) calculations suggest that the interaction between oxygen and rubidium/potassium determines their band gaps and the nonbonding O 2p orbitals limit their UV cut-off edges towards the deep UV region. Rb 3 Al 2 (PO 4 ) 3 and K 3 Al 2 (PO 4 ) 3 exhibit second harmonic generation (SHG) responses of 0.6× and 0.4× KH 2 PO 4 (KDP), respectively. The origin of the SHG effect was studied by SHG density calculations. From the dipole moment calculations and structure comparison, it is indicated that the arrangements of P-O and Rb-O/K-O groups play significant roles in the SHG responses of A 3 Al 2 (PO 4 ) 3 (A = Rb, K). Our results indicate that suitable arrangements of the units in phosphates may be essential to achieve large SHG responses.

UR - https://www.scopus.com/pages/publications/85061643919

U2 - 10.1039/c8qi01249k

DO - 10.1039/c8qi01249k

M3 - 文章

AN - SCOPUS:85061643919

SN - 2052-1545

VL - 6

SP - 504

EP - 510

JO - Inorganic Chemistry Frontiers

JF - Inorganic Chemistry Frontiers

IS - 2

ER -

Wen M, Wu H, Cheng S, Sun J, Yang Z, Wu X et al. Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K) Inorganic Chemistry Frontiers. 2019 Feb;6(2):504-510. doi: 10.1039/c8qi01249k

Experimental characterization and first principles calculations of linear and nonlinear optical properties of two orthophosphates A ₃ Al ₂ (PO ₄ ) ₃ (A = Rb, K)

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