2019/05/05 by Md.A. Hossain, Muhammad Noman, Hossain, M. Anwar +4
Physics and Astronomy · Materials Science · #Semiconductor Quantum Structures and Devices #Advanced Thermoelectric Materials and Devices #Semiconductor materials and interfaces
paper · pdf · doi:10.48550/arxiv.1905.01598
In this paper, we have performed first principles calculations to study\noptoelectronic, thermodynamic and transport properties of Fe2TiGe using density\nfunctional theory (DFT). The semi-classical Boltzmann transport theory is used\nto investigate transport properties. The calculated energy bands indicate that\nFe2TiGe is an indirect band gap semiconductor with band gap 0.734 eV for TB-mBJ\nfunctional. Fe-3d and Ti-3d orbitals have the dominant contributions to the\ndensity of states due to strong hybridization between them. The maximum value\nof absorption coefficient is found to be 224x104 cm-1 in the ultraviolet\nregion. It is found that the static refractive index of Fe2TiGe is 5.18 which\nis very close to that of Ge and much higher than that of GaAs. The obtained\nrefractive index implies that Fe2TiGe is a potential optical material that can\nbe used in optical devices such as photonic crystal, wave guides and solar\ncells. The Debye temperature at ambient condition is 570 K and decreases slowly\nwith temperature. The Gruneisen parameter at ambient pressure and 300 K is 2.1\nand slightly higher than that of PbTe (1.5). The calculated Seebeck coefficient\nand power factor at 300 K using TB-mBJ functional are 271x10-6 VK-1 and\n5.9x1010 Wcm-1K-2, respectively. Therefore, the calculated optoelectronic\nproperties implies that Fe2TiGe is a potential candidate for photovoltaic\ndevice applications.\n