Abstract
Utilizing density functional theory (DFT) and a complete active space self-consistent field (CASSCF) approach,we study the electronic properties of rectangular silicene nano clusters with hydrogen passivated edges denoted by H-SiNCs (nz,na), with nz and na representing the zigzag and armchair directions, respectively. The results show that in the nz direction, the H-SiNCs prefer to be in a singlet (S = 0) ground state for nz > na. However, a transition from a singlet (S = 0) to a triplet (S = 1) ground state is revealed for na > nz. Through the calculated Raman spectrum, the S = 0 and S = 1 ground states can be observed by the E2g (G) and A (D) Raman modes. Furthermore, H-SiNC clusters are shown to have HOMO–LUMO (HL) energy gaps, which decrease as a function of na and nz for S = 0 and S = 1 states. The H-SiNC with a S = 1 ground state can be potentially used for silicene-based spintronic devices.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 615-620 |
| Number of pages | 6 |
| Journal | The Journal of Physical Chemistry Letters |
| Volume | 8 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jan 20 2017 |
| Externally published | Yes |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledged KAUST grant number(s): OSR- 2015-CRG4-2634
Acknowledgements: H.L.R. gratefully acknowledges the Consejo Nacional de Ciencia y Tecnologia (CONACyT) for the graduate fellowship (291062). M.S.D. and R.P.-P. acknowledge the King Abdullah University of Science and Technology for support under contract (OSR- 2015-CRG4-2634). H.L.R. and S.F. also acknowledge the financial support from DGPA (Grant IN100215).
This publication acknowledges KAUST support, but has no KAUST affiliated authors.