Hydrogen induced metallization of ZnO (11̅00) surface: Ab initio study

Abstract Results of first principles hybrid calculations are presented for hydrogen atoms adsorbed upon non-polar ZnO (1100) surface. The energy of surface atomic relaxation, H adsorption energy, electronic density redistribution and modification of the electronic structure are discussed. It is shown that hydrogen is adsorbed mainly on the surface oxygen ions and forms a strong bonding with them (2.7 eV). Adsorption of hydrogen on the surface zinc ions is energetically unfavorable (− 4.4 eV). It also shown that surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity, and ZnO metallization.

Ion track template technique for fabrication of ZnSe2O5 nanocrystals

The work was performed under the grant of the Ministry of Education and Science of the Republic of Kazakhstan AP05134367 and Latvian grant lzp

Ab-Initio Calculations of Oxygen Vacancy in Ga2O3 Crystals

The research has been funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540). J. Purans and A.I.Popov acknowledge the ERAF project 1.1.1.1/20/A/057 “Functional Ultrawide Bandgap Gallium Oxide and Zinc Gallate Thin Films and Novel Deposition Technologies”. The Institute of Solid State Physics, University of Latvia (Latvia) as the Centre of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD01-2016-2017-Teaming Phase2 under grant agreement No. 739508, project CAMART2.

Ab initio calculations of pure and Co+2-doped MgF2 crystals

This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214. Calculations were performed on Super Cluster (LASC) in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to S. Piskunov for stimulating discussions.

Vacancy Defects in Ga2O3: First-Principles Calculations of Electronic Structure

This research was funded by the Science Committee of the Ministry of Education and Science of the Republic of Kazakhstan (Grant No. AP08856540) as well as by the Latvian research council via the Latvian National Research Program under the topic ?High-Energy Physics and Accelerator Technologies?, Agreement No: VPP-IZM-CERN-2020/1-0002 for A.I. Popov. In addition, J. Purans is grateful to the ERAF project 1.1.1.1/20/A/057 while A. Platonenko was supported by Latvian Research Council No. LZP-2018/1-0214. The authors thank A. Lushchik and M. Lushchik for many useful discussions. The research was (partly) performed in the Institute of Solid State Physics, University of Latvia ISSP UL. ISSP UL as…

Hydrogen adsorption on the ZnO $(1\bar{1}00)$ surface: ab initio hybrid density functional linear combination of atomic orbitals calculations

Hydrogen atoms unavoidably presented in ZnO samples or thin films during their synthesis considerably affect electrical conductivity. Results of first principles hybrid functional linear combination of atomic orbitals calculations are discussed for hydrogen atoms incorporated in bulk or adsorbed upon non-polar ZnO (1¯ 100) surfaces. The energy of H incorporation, atomic relaxation, electronic density redistribution and modification of the electronic structure are compared for both surface adsorption and bulk absorption. It is shown that hydrogen forms a strong bonding with the surface O ions (Eads = 2.7eV) whereas its incorporation into bulk is energetically quite unfavorable. Hydrogen adso…

Transition levels of acceptor impurities in ZnO crystals by DFT-LCAO calculations

This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano-and optoelectronic applications» and Latvian Super Cluster (LASC), installed in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to D. Gryaznov, A. Popov and A. Dauletbekova for stimulating discussions.

CdTe Nanocrystal Synthesis in SiO 2 /Si Ion‐Track Template: The Study of Electronic and Structural Properties

Morphology Study of the Porosity of the GaP Surface Layer Formed on the Surface of a Single Crystal by Electrochemical Etching

The article analyzes the morphological characteristics of a porous GaP surface layer formed on the surface of monocrystalline gallium phosphide by electrochemical etching. The correlations between the etching time and the appropriate size, shape and density of pores have been established and studied in detail.

Nanostructure Formation on ZnSe Crystal Surface by Electrochemical Etching

The article describes a simple method for nanostructuring the surface of monocrystalline zinc selenide. It is shown that the traditional electrochemical etching of n-ZnSe (111) samples in a concentrated solution of nitric acid leads to the appearance of massive etching pits and small pores on the surface. The dynamics of the process and stages of crystal dissolution has been studied. It is assumed that the porous zinc selenide obtained in this way can be used in optoelectronic structures, as well as as buffer layers for growing zinc oxide.

Atomic and electronic structure of hydrogen on ZnO (11̄00) surface: ab initio hybrid calculations

Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contrib…