Numerical calculation of thermoelectric properties in molecular devices
I calculate inelastic Seebeck coefficients in an aluminum monatomic junction from first-principles. I compare the elastic and inelastic Seebeck coefficients with and without local heating. In the low-temperature regime, the signature of normal modes in the profiles of the inelastic Seebeck effects is salient. The inelastic Seebeck effects are enhanced by the normal modes and further magnified by local heating. In the high-temperature regime, the inelastic Seebeck effects are weakly suppressed due to the quasiballistic transport. The analytic formula can be found in the publication listed below.
The simulation has been set up such that now you can choose if you want to consider one of the three scenarios: spinless, spin, or with electron-phonon interactions. In all cases, you will be required to provide the transmission data either from first-principles calculations or model calculations in order to proceed.
You can use makefile to make and run the seebeck.out.
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"Seebeck coefficients in nanoscale junctions: Effects of electron-vibration scattering and local heating" - Bailey C. Hsu, Yu-Shen Liu, Sheng Hsien Lin, and Yu-Chang Chen
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"Effect of electron–vibration interactions on the thermoelectric efficiency of molecular junctions" - Bailey C Hsu, Chi-Wei Chiang and Yu-Chang Chen