Photoemission spectra and effective masses of n‐ and p‐type oxide semiconductors from first principles: ZnO, CdO, SnO₂, MnO, and NiO

Abstract

While there is a persistent interest in oxides, e.g., for semiconductor technology or optoelectronics, it seems to be difficult to achieve n‐type and p‐type doping for one and the same material. At the same time, it is important to understand the electronic structure for both types of doping individually. In this work, we use modern electronic‐structure calculations to compute the density of states as well as effective electron and hole masses for n‐type (ZnO, CdO, SnO2) and p‐type (MnO, NiO) oxide materials. We establish our ab initio electronic structures by comparison to photoemission experiments at various incident photon energies. Taking into account the photoionization cross‐sections, we are able to analyze the contributions of different atomic states and to verify the results by comparison to measured data. Based on these electronic structures, we calculate free‐electron and free‐hole masses as well as their dependence on the concentration of free carriers in the system. For SnO2, we compare with experimental results from another article (see M. Feneberg et al., Phys. Status Solidi A, DOI 10.1002/pssa.201330147 (2013) ) in this special issue.

NiO Pseudocapacitance and Optical Properties: Does The Shape Win?

“…where E bulk g is the bulk band gap (E bulk g = 3.8 eV and m h = 1.5 [44]), r is the particle radius, m h is the effective mass of holes in NiO, m 0 is the free electron mass, ε is the relative permittivity, ε 0 is the permittivity of free space, is Planck's constant divided by 2π, and e is the charge of the electron [45].…”

Kinetic study of MOCVD of NiO films from bis‐(ethylcyclopentadienyl) nickel

“…NiO has attracted attention because of its wide range of potential applications: in electrochromic devices, chemical sensors, dye sensitized solar cells, light-emitting diodes, as antiferromagnetic material, and etc. [2,4,6,7]. A variety of NiO film deposition techniques has been investigated including sputtering, pulsed laser deposition, reactive evaporation, spray pyrolysis, thermal deposition, and metal-organic chemical vapor deposition (MOCVD) [1,4,8,[9][10][11].…”

The X-ray photoelectron spectroscopy and high-temperature structural studies of Zn1−xNixO/NiO two-phase composites

“…Oxide semiconductors having wide energy band‐gap play a vital role in the development of transparent electronic devices . Recent advancements in this field based on transition metal oxides such as nickel oxide (NiO) and zinc oxide (ZnO) have provided fertile new ground for creating devices like varistors, spin‐valves, transparent TFTs, solar cells, lithium‐ion battery anodes, light emitting diodes, etc.…”

“…Recent advancements in this field based on transition metal oxides such as nickel oxide (NiO) and zinc oxide (ZnO) have provided fertile new ground for creating devices like varistors, spin‐valves, transparent TFTs, solar cells, lithium‐ion battery anodes, light emitting diodes, etc. . Although the physical properties of both NiO and ZnO are well established, their characteristics under low‐dimensional nano‐structures and doping with various other elements are still under investigation .…”