A systematic study of various, nominally undoped ZnO single crystals, either hydrothermally grown ͑HTG͒ or melt grown ͑MG͒, has been performed. The crystal quality has been assessed by x-ray diffraction, and a comprehensive estimation of the detailed impurity and hydrogen contents by inductively coupled plasma mass spectrometry and nuclear reaction analysis, respectively, has been made also. High precision positron lifetime experiments show that a single positron lifetime is observed in all crystals investigated, which clusters at 180-182 ps and 165-167 ps for HTG and MG crystals, respectively. Furthermore, hydrogen is detected in all crystals in a bound state with a high concentration ͑at least 0.3 at. %͒, whereas the concentrations of other impurities are very small. From ab initio calculations it is suggested that the existence of Zn-vacancyhydrogen complexes is the most natural explanation for the given experimental facts at present. Furthermore, the distribution of H at a metal/ZnO interface of a MG crystal, and the H content of a HTG crystal upon annealing and time afterward has been monitored, as this is most probably related to the properties of electrical contacts made at ZnO and the instability in p-type conductivity observed at ZnO nanorods in literature. All experimental findings and presented theoretical considerations support the conclusion that various types of Zn-vacancy-hydrogen complexes exist in ZnO and need to be taken into account in future studies, especially for HTG materials.
Monolayer (ML) hexagonal (2H) WTe2 is predicted to be the best channel material of tunnel field effect transistor (TFET) and metal–oxide–semiconductor field effect transistor (MOSFET) among ML transition‐metal dichalcogenides. Actual devices based on 2H WTe2 typically have a contact with metal. We explore for the first time the interfacial properties between ML 2H WTe2 and Sc, Ti, Pd, Pt, Ag, and Au by using ab initio electronic structure calculation and ab initio quantum transport simulations. The energy bands of ML 2H WTe2 on Sc, Ti, Pd, and Pt substrates are destroyed strongly due to strong adhesion of ML 2H WTe2 with metal substrates, and ML 2H WTe2–Sc, −Ti, −Pd, and −Pt systems are regarded as new metallic materials. Weak adhesion is formed between ML 2H WTe2 and the Ag and Au surfaces, with the electronic energy band of ML 2H WTe2 being identifiable. Ag and Au form n‐type Schottky contact with ML 2H WTe2 at the vertical direction with electron Schottky barrier height (SBH) of 0.24 and 0.49 eV, respectively. In contrast, Pd, Pt, and Ti form p‐type Schottky contact with ML 2H WTe2 in the lateral direction with hole SBH of 0.26, 0.40, and 0.63 eV, respectively. Our study not only presents a theoretical insight into the ML 2H WTe2–metal interfaces but also help in ML 2H WTe2 based device design.
The resistivity of hydrothermally grown ZnO single crystals increased from ∼10 3 cm to ∼10 6 cm after 1.8 MeV electron irradiation with a fluence of ∼10 16 cm −2 , and to ∼10 9 cm as the fluence increased to ∼10 18 cm −2 . Defects in samples were studied by thermally stimulated current (TSC) spectroscopy and positron lifetime spectroscopy (PLS). After the electron irradiation with a fluence of 10 18 cm −2 , the normalized TSC signal increased by a factor of ∼100. A Zn vacancy was also introduced by the electron irradiation, though with a concentration lower than expected. After annealing in air at 400 • C, the resistivity and the deep traps concentrations recovered to the levels of the as-grown sample, and the Zn vacancy was removed.
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