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