Abstract
The structural transition of ZnO nanowires at high pressures from wurtzite to rocksalt structure has been studied by first‐principles density functional calculations using the SIESTA code. The size effect was studied by calculating a series of nanowires with different diameters, and the doping effect was studied by ion substitution. It is found that the critical pressure of structural transition for nanowires is lower than that of the bulk, and it decreases as the diameter of the nanowire decreases. It is also found that Mn doping can reduce the transition pressure. The size effect and doping effect are discussed in terms of the chemical bonding and energies of the nanowires.
Highlights
It is well known that zinc oxide is a wide band gap (Eg = 3.37 eV) semiconductor with interesting electronic, piezoelectric, and photoconduting properties
Theoretical works on the structural transition have appeared recently, such as the phase transformation in ZnO nanowires under tensile load [19, 20] and the critical dimension for phase transition of nanowires [21]
It can be seen that the critical pressure for structural transition (Ptr) of Mn doped ZnO nanowires is lower than that of the pure ones
Summary
It is well known that zinc oxide is a wide band gap (Eg = 3.37 eV) semiconductor with interesting electronic, piezoelectric, and photoconduting properties. It has a wide range of applications in electronics, optoelectronics, photovoltaic, and sensors [1, 2]. Theoretical works on the structural transition have appeared recently, such as the phase transformation in ZnO nanowires under tensile load [19, 20] and the critical dimension for phase transition of nanowires [21]. Theoretical studies on the pressure-induced phase transitions in ZnO nanomaterials are in the early stage and further studies are needed. The pressure-induced-phase transitions in ZnO nanowires were investigated by first-principles calculations, and the size effect and doping effect were investigated
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