• Fritsch, D.: Structural, Electronic, and Optical Properties of p-Type Semiconductors Cu2O and ZnRh2O4: A Self-Consistent Hybrid Functional Investigation. Electronic Materials 2 (2021), p. 504-510

10.3390/electronicmat2040035
Open Access Version (externer Anbieter)

Abstract:
The p-type semiconductors Cu2O and ZnRh2O4 have been under investigation for potential applications as transparent conducting oxides. Here, we re-evaluate their structural, electronic, and optical properties by means of first-principles calculations employing density functional theory and a recently introduced self-consistent hybrid functional approach. Therein, the predefined fraction α of Hartree–Fock exact exchange is determined self-consistently via the inverse of the dielectric constant ε∞. The structural, electronic, and optical properties will be discussed alongside experimental results, with a focus on possible technological applications.