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Adjustable optical nonlinearity in d10 cations containing chalcogenides via dp hybridization interaction
Jianian Cheng1, Binghua Lei, Chen Zhou
1CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China. zhyang@ms.xjb.ac.cn slpan@ms.xjb.ac.cn.
Dalton Transactions (Cambridge, England : 2003)
|January 30, 2019
Summary
The study reveals that d10-metal cations, particularly mercury, significantly impact infrared nonlinear optical materials by narrowing the band gap and enhancing second-harmonic generation (SHG). These effects stem from specific electronic orbital interactions.
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Designing infrared nonlinear optical (NLO) materials is crucial for advanced optical applications.
- d10-metal cations play a key role in tuning the electronic and optical properties of materials.
Purpose of the Study:
- Investigate the influence of d10-metal cations (Cd, Hg) on the band gap and second-harmonic generation (SHG) in Li2MGeS4 and AB2S4 systems.
- Elucidate the structure-property relationships governing NLO behavior.
Main Methods:
- Employed first-principles calculations to analyze electronic structures and optical properties.
- Examined the roles of specific atomic orbitals (e.g., Hg-5d, Hg-6s, S-3p) in determining material characteristics.
Main Results:
- A decreased band gap was observed, correlated with a higher valence band maximum (VBM) due to Hg-5d orbital interactions and a lower conduction band minimum (CBM) from Hg-6s orbitals.
- Enhanced second-harmonic generation (SHG) response was linked to reduced charge-transfer energy and increased S-3p and Hg-5d orbital hybridization.
Conclusions:
- d10-metal cations, especially mercury, are effective in designing materials with desirable infrared NLO properties.
- Understanding orbital interactions provides a pathway for rational design of novel NLO materials.
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