p–(p,π*) interaction mechanism revealing and simulated pressure-induced blue-shift of phase-matching region in several borate nonlinear optical crystals
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- 英文论文题名：p–(p,π*) interaction mechanism revealing and simulated pressure-induced blue-shift of phase-matching region in several borate nonlinear optical crystals
- 论文作者：Bingbing Zhang ; Zhihua Yang ; Min Zhang ; Shilie Pan
- 英文论文作者：Bingbing Zhang ; Zhihua Yang ; Min Zhang ; Shilie Pan ; Key Laboratory of Functional Materials and Devices for Special Environments of CAS ; Xinjiang Key Laboratory of Electronic Information Materials and Devices ; Xinjiang Technical Institute of Physics & Chemistry of CAS
- 年：2016
- 作者机构：Key Laboratory of Functional Materials and Devices for Special Environments of CAS;Xinjiang Key Laboratory of Electronic Information Materials and Devices;Xinjiang Technical Institute of Physics & Chemistry of CAS;
- 英文论文关键词：nonlinear optical ; second-harmonic-generation ; borates ; phase matching
- 会议召开时间：2016-12-19
- 会议录名称：中国晶体学会第六届学术年会暨会员代表大会（非线性光学及激光晶体材料分会）论文摘要集
- 英文会议录名称：Abstracts of the 6th Annual Conference of Chinese Crystallographic Society
- 语种：英文
- 分类号：O734
- 学会代码：ZGJY
- 会议名称：中国晶体学会第六届学术年会暨会员代表大会（非线性光学及激光晶体材料分会）
- 会议地点：中国广东广州
- 主办单位：中国晶体学会
- 学会名称：中国晶体学会
- 页数：1
- 文件大小：194k
- 原文格式：D
- 会议级别：全国
摘要
The mechanism of nonlinear optical(NLO) properties of a class of crystals, Li_nM_(n-1)B_(2n-1)O_(4n-2)(M = Cs/Rb, n = 3, 4, 6), was studied using band-resolved and second-harmonic-generation-density(SHG-density) methods based on the first-principles theory.~([1]) The results reveal that the "charge-transfer excitation" from the non-bonding 2p occupied states of O atoms to the p~* and 2p unoccupied states of the BO_3 substructure in BO groups is the key mechanism of NLO properties of this material family. Through systematic analyses above, a new crystal, Li_4Rb_3B_7O_(14), was designed and subsequently synthesized through solid state reaction, which is isomorphic with Li_4Cs_3B_7O_(14) and exhibits a short UV cutoff edge(below 190 nm) and a SHG response of 2/3 × KDP. Except a large SHG coefficient, birefringence plays a great role in phase matching of NLO crystals.~([2]) Small birefringence restricts various crystals from achieving deep-ultraviolet laser output although they exhibit short UV cutoff edges and high SHG intensities. An access to achieve deeper coherent light output through external pressure on NLO crystal, K_3B_6O_(10)Cl is proposed and demonstrated through computer experiment based on the first principles theory. It is found that the quasi-planar(B_6O_(10))~(2-) group is the dominant contributing unit to optical anisotropy. The pressure-induced increase of polarizability anisotropy of(B_6O_(10))~(2-) group can notably enlarge birefringence which extends the shortest achievable wavelength of K_3B_6O_(10)Cl frequency conversion. The results show that pressure engineering may be a promising scheme to overcome the drawback of small birefringence of some NLO crystals.
The mechanism of nonlinear optical(NLO) properties of a class of crystals, Li_nM_(n-1)B_(2n-1)O_(4n-2)(M = Cs/Rb, n = 3, 4, 6), was studied using band-resolved and second-harmonic-generation-density(SHG-density) methods based on the first-principles theory.~([1]) The results reveal that the "charge-transfer excitation" from the non-bonding 2p occupied states of O atoms to the p~* and 2p unoccupied states of the BO_3 substructure in BO groups is the key mechanism of NLO properties of this material family. Through systematic analyses above, a new crystal, Li_4Rb_3B_7O_(14), was designed and subsequently synthesized through solid state reaction, which is isomorphic with Li_4Cs_3B_7O_(14) and exhibits a short UV cutoff edge(below 190 nm) and a SHG response of 2/3 × KDP. Except a large SHG coefficient, birefringence plays a great role in phase matching of NLO crystals.~([2]) Small birefringence restricts various crystals from achieving deep-ultraviolet laser output although they exhibit short UV cutoff edges and high SHG intensities. An access to achieve deeper coherent light output through external pressure on NLO crystal, K_3B_6O_(10)Cl is proposed and demonstrated through computer experiment based on the first principles theory. It is found that the quasi-planar(B_6O_(10))~(2-) group is the dominant contributing unit to optical anisotropy. The pressure-induced increase of polarizability anisotropy of(B_6O_(10))~(2-) group can notably enlarge birefringence which extends the shortest achievable wavelength of K_3B_6O_(10)Cl frequency conversion. The results show that pressure engineering may be a promising scheme to overcome the drawback of small birefringence of some NLO crystals.
The mechanism of nonlinear optical(NLO) properties of a class of crystals, Li_nM_(n-1)B_(2n-1)O_(4n-2)(M = Cs/Rb, n = 3, 4, 6), was studied using band-resolved and second-harmonic-generation-density(SHG-density) methods based on the first-principles theory.~([1]) The results reveal that the "charge-transfer excitation" from the non-bonding 2p occupied states of O atoms to the p~* and 2p unoccupied states of the BO_3 substructure in BO groups is the key mechanism of NLO properties of this material family. Through systematic analyses above, a new crystal, Li_4Rb_3B_7O_(14), was designed and subsequently synthesized through solid state reaction, which is isomorphic with Li_4Cs_3B_7O_(14) and exhibits a short UV cutoff edge(below 190 nm) and a SHG response of 2/3 × KDP. Except a large SHG coefficient, birefringence plays a great role in phase matching of NLO crystals.~([2]) Small birefringence restricts various crystals from achieving deep-ultraviolet laser output although they exhibit short UV cutoff edges and high SHG intensities. An access to achieve deeper coherent light output through external pressure on NLO crystal, K_3B_6O_(10)Cl is proposed and demonstrated through computer experiment based on the first principles theory. It is found that the quasi-planar(B_6O_(10))~(2-) group is the dominant contributing unit to optical anisotropy. The pressure-induced increase of polarizability anisotropy of(B_6O_(10))~(2-) group can notably enlarge birefringence which extends the shortest achievable wavelength of K_3B_6O_(10)Cl frequency conversion. The results show that pressure engineering may be a promising scheme to overcome the drawback of small birefringence of some NLO crystals.
引文
[1]B.Zhang,Z.Yang,Y.Yang,M.-H.Lee,S.Pan,Q.Jing and X.Su,J.Mater.Chem.C,2014,4133
[2]B.Zhang,M.-H.Lee,Z.Yang,Q.Jing,S.Pan,M.Zhang,H.Wu,X.Su and C.-S.Li,Appl.Phys.Lett.,2015,106,031906
[2]B.Zhang,M.-H.Lee,Z.Yang,Q.Jing,S.Pan,M.Zhang,H.Wu,X.Su and C.-S.Li,Appl.Phys.Lett.,2015,106,031906