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A theoretical investigation of structural, electronic and optical properties of bulk copper nitrides
Journal of Alloys and Compounds ( IF 5.8 ) Pub Date : 2018-04-07
Mohammed S.H. Suleiman, Mahlaga P. Molepo, Daniel P. Joubert

We present a first-principles density functional theory (DFT) study of the structural stability and electronic properties of bulk crystalline Cu4N, Cu3N, CuN and CuN2 in a set of twenty one different structural phases. By analysing the energetics of these systems, we show that D09, B17 and C18 are the most stable phases in the parameter space considered for the Cu3N, CuN and CuN2 stoichiometric series, respectively. This study predicts that other Cu3N phases (i.e. RhF3 and D02) have similar stability to D09, and may be present during the nitridation process. These stable Cu3N phases are found to be indirect band-gap semiconductors with lower bulk moduli, whereas CuN(B17) preserves the metallicity and has a larger bulk modulus than pure Cu. Furthermore, the optical spectra of the experimentally synthesized Cu3N phase (D09) is investigated by GW0 calculations within the random phase approximation to the dielectric tensor. The obtained optical energy band-gap significantly improves the DFT values and agrees with some experiments.



中文翻译:

块状氮化铜的结构,电子和光学性质的理论研究

我们提出了第一原理密度泛函理论(DFT),研究了二十一个不同结构相中的块状晶体Cu 4 N,Cu 3 N,CuN和CuN 2的结构稳定性和电子性能。通过分析这些系统的能量,我们发现D0 9,B17和C18分别是考虑到Cu 3 N,CuN和CuN 2化学计量级数的参数空间中最稳定的相。这项研究预测,其他Cu 3 N相(即RhF 3和D0 2)具有与D0 9相似的稳定性,并且可能在氮化过程中存在。这些稳定的铜发现3 N相是具有较低整体模量的间接带隙半导体,而CuN(B17)保留了金属性并且比纯Cu具有更大的体积模量。此外,在电介质张量的随机相位近似内,通过GW 0计算研究了实验合成的Cu 3 N相(D0 9)的光谱。所获得的光能带隙显着提高了DFT值,并与一些实验相符。

更新日期:2018-04-08
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