Electronic and Transport Properties of Ag3PO4 as a basis for catalytic applications
Abstract
The electronic, structural and transport properties of the semiconductor silver phosphate Ag3PO4 have been investigated using first-principles methods. The influence of deformation on the band gap width, effective masses of charge carriers, their lifetimes and mobilities, elastic modulus constants, and deformation potentials has been studied. It has been shown that silver phosphate with a cubic crystal lattice is a semiconductor with both direct and indirect transitions (energy gaps of 2.54 eV and 2.47 eV respectively), that is consistent with experimental data. It has been established that the effective masses of electrons are approximately three times smaller than those of holes, and the electron lifetime (21.8 fs) significantly exceeds the hole one (2.9 fs), indicating the electronic conductivity of Ag3PO4. With increasing deformation, the effective mass of electrons rises, while the effective mass of holes remains practically unchanged under compressive deformation, decreases under tensile deformation, and then returns to the initial value with further increase in tension. Electron mobility is maximum in the absence of deformation (66.14 cm2/(V · s)) and significantly decreases when deformation is applied. The obtained results can be used in the design of photocatalytic and strain-sensing materials containing silver phosphate.
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