n-type doping of oxides by hydrogen

  title={n-type doping of oxides by hydrogen},
  author={Çetin Kılıç and Alex Zunger},
  journal={Applied Physics Letters},
First-principles total-energy calculations suggest that interstitial hydrogen impurity forms a shallow donor in SnO2, CdO, and ZnO, but a deep donor in MgO. We generalize this result to other oxides by recognizing that there exist a “hydrogen pinning level” at about 3.0±0.4 eV below vacuum. Materials such as Ag2O, HgO, CuO, PbO, PtO, IrO2, RuO2, PbO2, TiO2, WO3, Bi2O3, Cr2O3, Fe2O3, Sb2O3, Nb2O5, Ta2O5, FeTiO3, and PbTiO3, whose conduction band minimum (CBM) lie below this level (i.e., electron… Expand

Figures from this paper

Complex centers of hydrogen in tin dioxide
Tin dioxide is a wide band-gap semiconductor and is part of a class of promising transparent conducting oxides. It shows n-type conductivity, even when not intentionally doped, and is usuallyExpand
Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
Using first-principles electronic structure calculations we identify the anion vacancies in II-VI and chalcopyrite Cu-III-VI2 semiconductors as a class of intrinsic defects that can exhibitExpand
Hydrogen in oxide semiconductors
Oxide semiconductors exhibit a range of physical properties and have potential optical, electronic, and energy applications. Transparent conducting oxides (TCOs) are currently used in products suchExpand
Oxide muonics: I. Modelling the electrical activity of hydrogen in semiconducting oxides
A shallow-to-deep instability of hydrogen defect centres in narrow-gap oxide semiconductors is revealed by a study of the electronic structure and electrical activity of their muonium counterparts, aExpand
Ab-initio study of hydrogen doping and oxygen vacancy at anatase TiO2 surface
Density functional–pseudopotential calculations were performed to study the effects of hydrogen doping and oxygen vacancy, both individually and together, on the electronic structure and stability ofExpand
Hydrogen induced electric conduction in undoped ZnO and Ga-doped ZnO thin films: Creating native donors via reduction, hydrogen donors, and reactivating extrinsic donors
The manner in which hydrogen atoms contribute to the electric conduction of undoped ZnO and Ga-doped ZnO (GZO) films was investigated. Hydrogen atoms were permeated into these films through annealingExpand
Acceptors in ZnO
Zinc oxide (ZnO) has potential for a range of applications in the area of optoelectronics. The quest for p-type ZnO has focused much attention on acceptors. In this paper, Cu, N, and Li acceptorExpand
Theoretical calculations of hydrogen adsorption by SnO2 (110) surface: Effect of doping and calcination
A pseudopotential plane-wave based density functional theory simulations of the hydrogen adsorption on rutile SnO2 (110) surface is reported. It is found that on doping with trivalent indium, theExpand
Hydrogenation of the wide-gap oxide semiconductor as a room-temperature and 3D-compatible electron doping technique
A hydrogen atom, characterized by one unpaired electron and the smallest atomic radius, underlies the operations of various solid-state devices such as transistors, capacitors, solar cells, etc.Expand
Chapter Eight – Point Defects in ZnO
Abstract Zinc oxide (ZnO) has promising properties for a range of optoelectronic applications, including efficient light emission and spintronics. Fundamental knowledge about dopants and defects inExpand


Hydrogen in GaN: Novel aspects of a common impurity.
A simple model for the negative-$U$ behavior of hydrogen should be valid for H in any semiconductor, which is based on first-principles total-energy calculations. Expand
Shallow versus deep hydrogen states in ZnO and HgO
The muonium states mimicking interstitial hydrogen in ZnO and HgO are compared. Whereas in ZnO a theoretically predicted shallow donor state is confirmed, in HgO we find a considerably deeper state.Expand
Hydrogen as a cause of doping in zinc oxide
Zinc oxide, a wide-band-gap semiconductor with many technological applications, typically exhibits n-type conductivity. The cause of this conductivity has been widely debated. A first-principlesExpand
Hydrogen-related defects in crystalline semiconductors: a theorist's perspective
Abstract Hydrogen is a common impurity in all semiconductors. Although it is sometimes deliberately introduced, hydrogen often penetrates into the crystal during device processing. It interacts withExpand
A universal trend in the binding energies of deep impurities in semiconductors
Whereas the conventional practice of referring binding energies of deep donors and acceptors to the band edges of the host semiconductor does not produce transparent chemical trends when the sameExpand
Defect structure and electronic donor levels in stannic oxide crystals
By measuring the conductivity of stannic oxide crystals as a function of oxygen partial pressure at elevated temperatures, it is shown that the dominant native defect in SnO2 is a doubly ionizableExpand
Origins of coexistence of conductivity and transparency in SnO(2).
It is found, via first-principles calculations, that the tin interstitial and oxygen vacancy have surprisingly low formation energies and strong mutual attraction, explaining the natural nonstoichiometry of this system. Expand
An effective exchange-correlation potential for conduction-band states differing from that of the valenceband states is found within an extension of an extreme tight-binding model. Starting fromExpand
Process parameter dependent property studies on CdO films prepared by DC reactive magnetron sputtering
Cadmium oxide (CdO) films were deposited by DC reactive magnetron sputtering on glass substrates at different oxygen partial pressures and substrate temperatures. Dependence of the physicalExpand
Effect of interstitial hydrogen impurities on ferroelectric polarization in PbTiO3
  • Park, Chadi
  • Materials Science, Medicine
  • Physical review letters
  • 2000
The electronic and atomic structure of interstitial hydrogen impurities in PbTiO3 are investigated and their effect on ferroelectric polarization through first-principles total-energy calculations reveals an inverted U-shaped relationship between H and O. Expand