Journal
DALTON TRANSACTIONS
Volume 48, Issue 8, Pages 2592-2597Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8dt04889d
Keywords
-
Categories
Funding
- National Natural Science Foundation of China [11774414, 11474353]
- Shanghai Cooperation Organization Science and Technology Partnership Program [2017E01013]
- Tianshan Innovation Team Program [2018D14001]
Ask authors/readers for more resources
The introduction of d(10)-metal cations is of importance in the design of infrared nonlinear optical materials. The role of d(10)-metal cations on the band gap and the second-harmonic generation (SHG) effect as well as the structure-property relationship were investigated in the Li2MGeS4 (M = Cd, Hg) and AB(2)S(4) (A = Cd, Hg; B = Al, Ga) systems by using the first-principles calculations. The results show that the decreased band gap is related to a higher valence band maximum (VBM) caused by the larger dp repulsion from the Hg-5d orbitals and a downshift in the conduction band minimum (CBM) due to the lower energy of the Hg-6s orbitals. In addition, the relatively enhanced SHG response can be attributed to the decreased charge-transfer energy and the enhanced hybridization between the S-3p orbitals and the Hg-5d orbitals.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available