Structural, electronic and thermodynamic properties of cubic Zn3N2 under high pressure from first-principles calculations

Zn3N2 nanowires: growth, properties and oxidation

“…However, according to the ab initio electronic structure calculations of Li et al [17], the fundamental gap of Zn 3 N 2 is 1.17 eV which is in agreement with the results of Suda and Kakishita [24] who found that the energy gap of polycrystalline Zn 3 N 2 layers grown by molecular beam epitaxy on quartz is ≈1.0 eV and explained that large blue shifts of the E OP are due to the Burstein-Moss shift. In addition, the large carrier densities of 10 19 to 10 20 cm −3 measured by Suda and Kakishita [24] were attributed to oxygen contamination.…”

“…In contrast, only Zn 3 N 2 layers were obtained on 1 nm Au/Si(001) using similar growth conditions, which showed photoluminescence (PL) at 2.9 and 2.0 eV with relative strengths depending on their distance from Zn. We compared this with the case of ZnO NWs and discussed the sensitivity of Zn 3 N 2 to ambient conditions, which is expected to lead to the formation of Zn 3 N 2 /ZnO core-shell NWs, the energy band diagram of which has been determined via the self-consistent solution of the Poisson-Schrödinger equations within the effective mass approximation by taking into account a fundamental energy band gap of 1.2 eV [17]. …”

Temperature dependence of the band gap of zinc nitride observed in photoluminescence measurements

“…The fitting parameters were a ¼ 5. approximately 408 K. This is in good agreement with the Varshni parameter b, which is often related to the Debye temperature. However, these values are significantly lower than the computationally calculated value of $610 K by Li et al 23 While care must be taken in the use of these equations with PL results, the close fit and the fitting parameters, which are similar to other semiconductors such as GaAs, 24,25 suggest again that the bands observed in this study originate from shallow defects in a narrow band-gap semiconductor.…”

First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure

“…This alteration should be the physical origin of pressure effect on structure, elastic constants and Debye temperature, and so on. It is well known that the charges transferred are highly sensitive to the atomic basic set [40]. However, it is considered reliable that trends observe in the process of charge transferred under different pressure.…”