Engineering Drive 1, Singapore Department of Chemistry, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo , Japan
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Comparative Density Functional Theory Density Functional Tight Binding Study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on bandstructure, charge transport and optical properties Amrita Pal a, Lai Kai Wen b, Chia Yao Jun b, Il Jeon c, Yutaka Matsuo c and Sergei Manzhos a a Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore b NUS High School of Mathematics and Science, 20 Clementi Avenue 1,Singapore c Department of Chemistry, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo , Japan Supporting Information Page 1 of 21
2 1. Frontier orbitals and oxidation potentials. Table S1: HOMO-LUMO values for all the C60 and C70 fullerene molecules computed by Gaussian program with B3LYP functional and 6-31+g(d,p) basis set. Molecule HOMO, ev LUMO, ev C C C60QM C70QM C60CH 2QM C70CH 2QM C60QM C70QM C60IND C70IND C60CH 2IND C70CH 2IND C60IND C70IND C60SIMEF C70SIMEF C60CH 2 (CH 2 Ar) 2 C70CH 2 (CH 2 Ar) 2 C60(CH2Ar) 2 C70(CH2Ar) C60PCBM C70PCBM C60PCBMCH C70PCBM CH C60BISPCBM C70BISPCBM Page 2 of 21
3 Table S2: The oxidation and reduction potential of all the C60 and C70 fullerene molecules computed by Gaussian program with B97XD functional and 6-31+g(d,p) basis set. Molecule Oxidation potential, ev Reduction potential, ev C C C60QM C70QM C60CH 2QM C70CH 2QM C60QM C70QM C60IND C70IND C60CH 2IND C70CH 2IND C60IND C70IND C60CH 2(CH 2Ar) C70CH 2(CH 2Ar) C60(CH2Ar) C70(CH2Ar) C60SIMEF C70SIMEF C60PCBM C70PCBM C60PCBMCH C70PCBM CH C60BISPCBM C70BISPCBM Page 3 of 21
4 2. PDOS obtained by Gaussian. Figure S1. The The partial density of states (PDOS) of C60/70QM and CH2QM obtained by Gaussian calculation. The contribution due to the C60/70 part and the addend part for each C60 and C70 derivatives are shown in blue and red colour, respectively. The upper and the lower parts are plotted for C60 and C70 accordingly. The presentation for PDOS for other systems in this study are similar. Figure S2. The partial density of states (PDOS) of C60/70QM2 obtained by Gaussian calculation. Page 4 of 21
5 Figure S3. The partial density of states (PDOS) of C60/70IND and CH2IND obtained by Gaussian calculation. Figure S4. The partial density of states (PDOS) of C60/70IND2 obtained by Gaussian calculation. Figure S5. The partial density of states (PDOS) of C60/70PCBMCH2 obtained by Gaussian calculation. Page 5 of 21
6 Figure S6. The partial density of states (PDOS) of C60/70CH2(CH2Ar2) and SIMEF obtained by Gaussian calculation. Page 6 of 21
7 3. Orbitals having addend states, which are involved in solar absorption as shown in Table 3 in the manuscript. Figure S7. The HOMO-5 and the LUMO of C60PCBM. Figure S8. The HOMO-6 and the LUMO of C60CH2PCBM. Figure S9. The HOMO-6 and the LUMO of C60BISPCBM. Page 7 of 21
8 Figure S10. The HOMO-5 and the LUMO of C60QM. Figure S11. The HOMO-7 and the LUMO of C60CH2QM. Figure S12. The HOMO-5 and the LUMO of C60IND. Figure S13. The HOMO-5 and the LUMO of C60CH2IND. Page 8 of 21
9 Figure S14. The HOMO and the LUMO of IND2 as shown in Table3. Figure S15. The HOMO and other bonding orbitals of CH2Ar2 that are having addend state, which can take part in solar absorption. Page 9 of 21
10 Figure S16. The LUMO of CH2Ar2. Figure S17. The HOMO-6 and the LUMO of SIMEF. Figure S18. The HOMO-8 and the LUMO+2 of C70IND. Figure S19. The HOMO-8 and the LUMO+1 of C70CH2IND. Page 10 of 21
11 Figure S20. The HOMO-8 and the LUMO+1 of C70IND. Figure S21. The HOMO-9 and the LUMO of C70CH2Ar2. Figure S22. The HOMO-8 and the LUMO+1 of C70PCBM. Figure S23. The HOMO-8 and the LUMO+1 of CH2PCBM. Page 11 of 21
12 4. The PDOS obtained with DFTB. Figure S24. The partial density of states (PDOS) of C60/70QM and CH2QM obtained by DFTB calculation. Figure S25. The partial density of states (PDOS) of C60/70QM2 obtained by DFTB calculation. Page 12 of 21
13 Figure S26. The partial density of states (PDOS) of C60/70IND and CH2IND obtained by DFTB calculation. Figure S27. The partial density of states (PDOS) of C60/70IND2 obtained by DFTB calculation. Page 13 of 21
14 Figure S28. The partial density of states (PDOS) of C60/70PCBM and CH2PCBM obtained by DFTB calculation. Figure S29. The partial density of states (PDOS) of C60/70BISPCBM obtained by DFTB calculation. Figure S30. The partial density of states (PDOS) of C60/70CH2(CH2Ar2) and C60/70SIMEF obtained by DFTB calculation. Page 14 of 21
15 5. Comparison of DFTB to DFT and effect of crystallinity Figure S31. The Comparison between the PC60BM geometries obtained from DFTB (A) and DFT (B3LYP functional) (B) program. Page 15 of 21
16 Table S3. The stabilization of the HOMO, LUMO energies due to crystallinity. All the values are obtained by DFTB and are in ev. The (M) and (C) represent the molecular and crystalline energy (for the lowest energy structures) values, respectively. Name of the molecules HOMO (M) LUMO (M) HOMO (C) LUMO (C) BAND GAP (M) BAND GAP (C) C C C60QM C70QM C60(CH 2)QM C70(CH 2)QM C60(QM) C70(QM) C60IND C70IND C60(CH 2)IND C70(CH 2)IND C60(IND) C70(IND) C60CH 2(CH 2Ar) C70CH 2(CH 2Ar) C60(CH 2Ar) C70(CH 2Ar) C60SIMEF C70SIMEF C60PCBM C70PCBM C60(CH 2)PCBM C70(CH 2)PCBM C60BISPCBM C70BISPCBM Page 16 of 21
17 6. The highlighted dimer positions for C60CH 2 IND crystal structure that was used to calculate the transfer integral. Similar approach was used for all the derivatives in this study. 7. The HOMO and LUMO of all the fullerene derivatives studied in this work. Figure S32. The HOMO and LUMO of PCBMCH2, Bis-PCBM, CH2Ar2, CH2CH2Ar2 and Silymethyl addends with C60 core. Page 17 of 21
18 Figure S33. The HOMO and LUMO of IND, CH2IND, IND2, QM, CH2QM and QM2 addends with C60 core. Figure S34. The HOMO and LUMO of PCBM, PCBMCH2, Bis-PCBM, CH2Ar2, CH2CH2Ar2 and Silymethyl addends with C70 core. Figure S35. The HOMO and LUMO of IND, CH2IND, IND2, QM, CH2QM and QM2 addends with C70 core. Page 18 of 21
19 8. The crystal structure and the lattice constants of all the fullerene derivatives studied in the manuscript. Figure S36. The crystal (unit cell) structure and the lattice constants for IND, CH2IND and IND2 addends with both the C60 and C70 core. Figure S37. The crystal (unit cell) structure and the lattice constants for QM, CH2QM and QM2 addends with both the C60 and C70 core. Page 19 of 21
20 Figure S38. The crystal (unit cell) structure and the lattice constants for PCBM, CH2PCBM and Bis- PCBM addends with both the C60 and C70 core. Figure S39. The crystal (unit cell) structure and the lattice constants for CH2Ar2, CH2CH2Ar2 and silymethyl addends with both the C60 and C70 core. Page 20 of 21
21 Figure S40. The crystal (unit cell) structure and the lattice constants for C60 and C70 fullerene. Page 21 of 21
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