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HL: Fachverband Halbleiterphysik

HL 30: Poster I

HL 30.31: Poster

Dienstag, 17. März 2020, 13:30–15:45, P3

Theoretical investigation of the monoclinic and orthrombic phase 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 which proved suitable for a wide variety of applications, due to its many 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 concentrate on the equilibrium structures of the at room temperature stable monoclinic phase, as well as the orthrombic phase of WO₃. Within density functional theory the lattice parameters, electronic band structure and phononic band structure are calculated. The phonon spectra are then used to describe the thermodynamic properties and the transition temperature. Our results are in excellent agreement to other theoretical investigations [1,4] as well as experiments [2]. [1] M. Mansouri, T. Mahmoodi, Turkish Journal of Physics 41, 238 (2017) [2] B. O. Loopstra, H. M. Rietveld, Acta Cryst., 25(1420) (1968) [3] L. Liang et al, Sci. Rep. 3, 1936 (2013) [4] F. Wang et al, Journal Of Physical Chemistry, 115(8345) (2011) [5] N. Yamazoe et al, Catalysis Surveys from Asia 7, 63-75 (2003)