Prospects for Fluoride Carbonate Nonlinear Optical Crystals in the UV and Deep-UV Regions

详细信息    查看全文

• 作者：Lei Kang ; Siyang Luo ; Hongwei Huang ; Ning Ye ; Zheshuai Lin ; Jingui Qin ; Chuangtian Chen
• 刊名：Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：December 5, 2013
• 年：2013
• 卷：117
• 期：48
• 页码：25684-25692
• 全文大小：519K
• 年卷期：v.117,no.48(December 5, 2013)
• ISSN：1932-7455

文摘

Combined with first-principles simulations and materials design considerations, the prospects of fluoride carbonate nonlinear optical (NLO) crystals in the ultraviolet (UV) and deep-UV regions are investigated. The A_l(CO₃)_kF_m-type (A represents the alkaline and/or alkaline-earth metal elements) carbonates are focused since they have exhibited the potential for the UV harmonic generation. The recently discovered MNCO₃F (M = K, Rb, Cs; N = Ca, Sr, Ba) series are selected as the representative examples to study the linear and nonlinear properties. It is revealed that MNCO₃F possess very large birefringence and a strong NLO effect; thus, they are suitable to be good NLO and birefringent crystals in the UV region. Nevertheless, these carbonates cannot be applied in the deep-UV region because of their relatively small energy band gaps. To overcome this problem, we propose that the appropriate choice of the cations A would effectively enlarge the band gaps, which will greatly extend the applications of fluoride carbonates into the deep-UV region.