SKM 2021 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 3: Poster Session I

HL 3.4: Poster

Montag, 27. September 2021, 10:00–13:00, P

Optical properties of various crystalline phases of WO₃ — •Felix Bernhardt and Simone Sanna — Institut für Theoretische Physik and Center for Materials Research, Justus- Liebig-Universität Gießen, 35392 Gießen, Germany

Tungsten trioxide (WO₃) is a semiconductor suitable for a wide variety of applications. Due to multiple, temperature-driven phase transitions and an electronic band gap within the optical spectrum [1], it is employed in a multitude of devices, ranging from smart windows [3] to gas sensors [5]. In this work, we investigate the monoclinic (stable at room temperature), the triclinic and orthorhombic phases of WO3 from first principles. Furthermore, we compare them with a hypothetical, simpler cubic configuration, which is often employed to approximate the real structures in theoretical studies.

Ground state properties such as lattice parameters and electronic structures are calculated within density functional theory (DFT). The optical response is modeled within the Bethe-Salpeter equation and time-dependent DFT using a long-range corrected kernel. Our results are in excellent agreement with previous theoretical investigations [1,4] as well as experiments [2,6]. The cubic phase fails to correctly reproduce the dielectric function of the real crystals.

[1] M Mansouri et al, Turk. Journal of Phys. 41(238) (2017) [2] B Loopstra et al, Acta Cryst. 25(1420) (1968) [3] L Liang et al, Sci. Rep. 3(1936) (2013) [4] F Wang et al, Journal Of Phys. Chem. 115(8345) (2011) [5] N. Yamazoe et al, Catalysis Surveys from Asia 7(63-75) (2003) [6] M Vargas et al, Journal of Applied Phys. 115(2014)