Enhanced optoelectronic property of ZnO under negative pressure condition: a first-principles study

Abstract

In contrary to high pressure phases of ZnO, recent experimental evidence suggests that β -BeO type lattice modification of ZnO may be realised under negative pressure condition generated by lattice mismatch or by applying strain. The first-principles calculation based on density functional theory (DFT) is employed to investigate the negative pressure phase β -BeO, and the outcomes of the structural, electronic, and optical properties of this phase are compared with the ambient condition wurtzite B4 phase of ZnO. Our phase transition study shows that the B4 phase transforms into the β -BeO phase around negative pressure of −4 GPa and this new phase retains its structural stability even under more negative pressure. Further, the volume of the β -BeO phase increases resulting in a low-density phase with more anisotropic nature and distorted tetrahedral around Zn (or O) atoms along with (2 + 2) coordination as compared to B4 phase. The electronic structure of low-density β -BeO phase changes significantly, however, the band gaps of both the phases are almost same. The change in electronic structure of β -BeO phase turns into a significant blue shift in lower energy region of optical spectra. Moreover, the smaller effective mass values of charge carriers in β -BeO phase compared to B4 phase indicate high mobilities of charge carriers to attain enhanced conductivity. Further, the analysis of optical properties of β -BeO phase indicate the smaller values of reflectivity and absorption coefficients and consequently an enhanced transmittance value of 90% in visible region of optical spectra. The lower effective masses of charge carriers and enhancement in transmittance makes the low density negative pressure β -BeO phase suitable for achieving enhanced optoelectronic property of ZnO.