Metal Thiophosphates with Good Mid-infrared Nonlinear Optical Performances: A First-Principles Prediction and Analysis

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• 作者：Lei Kang ; Molin Zhou ; Jiyong Yao ; Zheshuai Lin ; Yicheng Wu ; Chuangtian Chen
• 刊名：Journal of the American Chemical Society
• 出版年：2015
• 出版时间：October 14, 2015
• 年：2015
• 卷：137
• 期：40
• 页码：13049-13059
• 全文大小：777K
• ISSN：1520-5126

文摘

The family of metal thiophosphates is an important but long-ignored compound system of the nonlinear optical (NLO) materials with desirable properties for the mid-infrared (mid-IR) coherent light generation. In the present work, the mid-IR NLO capabilities of metal thiophosphate crystals are systematically investigated based on their structure鈥損roperty relationship. The linear and nonlinear optical properties of these crystals are predicted and analyzed using the first-principles calculations. In particular, several metal thiophosphate compounds are highlighted to exhibit good mid-IR NLO performances, as supported by the primary experimental results. These candidates would greatly promote the development of the mid-IR NLO functional materials.