Title

Noncentrosymmetric Tetrel Pnictides RuSi4P4 and IrSi3P3: Nonlinear Optical Materials with Outstanding Laser Damage Threshold

Publication Date

2-17-2021

Department

Ames Laboratory; Chemistry

Campus Units

Ames Laboratory, Chemistry

OSTI ID+

1766589

Report Number

IS-J 10425

DOI

10.1002/adfm.202010293

Journal Title

Advanced Functional Materials

First Page

2010293

Abstract

Noncentrosymmetric (NCS) tetrel pnictides have recently generated interest as nonlinear optical (NLO) materials due to their second harmonic generation (SHG) activity and large laser damage threshold (LDT). Herein nonmetal‐rich silicon phosphides RuSi4P4 and IrSi3P3 are synthesized and characterized. Their crystal structures are reinvestigated using single crystal X‐ray diffraction and 29Si and 31P magic angle spinning NMR. In agreement with previous report RuSi4P4 crystallizes in NCS space group P1, while IrSi3P3 is found to crystallize in NCS space group Cm, in contrast with the previously reported space group C2. A combination of DFT calculations and diffuse reflectance measurements reveals RuSi4P4 and IrSi3P3 to be wide bandgap (Eg) semiconductors, Eg = 1.9 and 1.8 eV, respectively. RuSi4P4 and IrSi3P3 outperform the current state‐of‐the‐art infrared SHG material, AgGaS2, both in SHG activity and laser inducer damage threshold. Due to the combination of high thermal stabilities (up to 1373 K), wide bandgaps (≈2 eV), NCS crystal structures, strong SHG responses, and large LDT values, RuSi4P4 and IrSi3P3 are promising candidates for longer wavelength NLO materials.

DOE Contract Number(s)

AC02-07CH11358; AC02-06CH11357

Language

en

Publisher

Iowa State University Digital Repository, Ames IA (United States)

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