Abstract
In this work, optoelectronic and thermoelectric properties of C20H10CdN6O8.5 metal–organic nanotube (MONT) were studied by the full-potential linearized augmented-plane wave (FP-LAPW) method. The general gradient approximation (GGA) is used for the calculation of exchange–correlation potentials in the first principle calculations. Strongly influenced optical and thermoelectric properties were observed due to the existence of deep trap bands in the energy band structure of C20H10CdN6O8.5 nanotubes. Calculated band structure shows the wide band gap nature with semi-metal characteristics. Furthermore, the high Seebeck coefficient and figure of merit values of 2920 (µV/K) and 1.007 also confirm this nanotube could be useful in the manufacturing of optoelectronic and thermoelectric devices.
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Wien2k and BoltzTrap codes
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We thank Prof. Blaha and Prof. Madsen of Vienna University of Technology, Austria, for their help in the use of Wien2k and BoltzTrap packages.
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Rahnamaye Aliabad, H.A., Vahidi, H., Khalid, M. et al. The electronic structure of graphene like C20H10CdN6O8.5 metal–organic nanotube (MONT) based on FP-LAPW: for optoelectronic and thermoelectric devices. Opt Quant Electron 54, 435 (2022). https://doi.org/10.1007/s11082-022-03848-9
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DOI: https://doi.org/10.1007/s11082-022-03848-9