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

TLDR

Metal thiophosphates are an important but long‑ignored class of nonlinear optical materials suitable for mid‑infrared coherent light generation. This study systematically investigates the mid‑IR NLO capabilities of metal thiophosphate crystals through structure‑property relationships. First‑principles calculations predict and analyze their linear and nonlinear optical properties. Several metal thiophosphate compounds are identified with strong mid‑IR NLO performance, supported by preliminary experimental data, and are promising for advancing mid‑IR NLO materials.

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.