Abstract
Optical and electronic properties of ZnO doped with interstitial hydrogen were investigated using density functional theory approach. The stable position of H+ was determined in ZnO lattice. Hydrogen doping has increased the band gap of ZnO and shifted the Fermi level into the conduction band, revealing the so-called Burstein-Moss effect which is in consistent with some experimental results. Charge density calculation and Bader analysis showed that there is a strong bond between H and O while H doping intersects bond of Zn–O and increases charge of jointed oxygen, finally decreases volume of supercell. The optical calculations show that hydrogen incorporation, increases the optical band gap and plasma frequency, thus it shifts the absorption edge to lower wavelength, which leads to a blue shift.
Published Version
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