Additional file 1: Table S1. of Self-Consistent Charge Density Functional Tight-Binding Study of Poly(3,4-ethylenedioxythiophene): Poly(styrenesulfonate) Ammonia Gas Sensor
Average bond lengths, bond angle and torsion angle of EDOT, SS, EDOT of EDOT:SS (EDOT:SS*1) and SS of EDOT:SS (EDOT:SS*2) with n = 1 units optimized by B3LYP/6-31G* and SCC-DFTB calculation. Table S2. Average bond lengths, bond angle and torsion angle of EDOT, SS, EDOT of EDOT:SS (EDOT:SS*1) and SS of EDOT:SS (EDOT:SS*2) with n = 2 units optimized by B3LYP/6-31G* and SCC-DFTB calculation. Table S3. Average bond lengths, bond angle and torsion angle of EDOT, SS, EDOT of EDOT:SS (EDOT:SS*1) and SS of EDOT:SS (EDOT:SS*2) with n = 3 units optimized by B3LYP/6-31G* and SCC-DFTB calculation. Table S4. Average bond lengths, bond angle and torsion angle of EDOT, SS, EDOT of EDOT:SS (EDOT:SS*1) and SS of EDOT:SS (EDOT:SS*2) with n = 10 units optimized by SCC-DFTB calculation. Table S5. Energy of the HOMO and LUMO in eV of EDOT, SS and EDOT:SS oligomers optimized by SCC-DFTB calculation. (DOCX 29 kb
