论文标题
对分层过渡金属氮化金属卤化物MNCL（M = ZR，HF）的物理特性的比较研究：基于DFT的见解
A comparative study of the physical properties of layered transition metal nitride halides MNCl (M = Zr, Hf): DFT based insights
论文作者
论文摘要
ZRNCL和HFNCL属于一类分层过渡金属氮化物卤化物MNCL（M = Zr，H）。它们来自空间群R-3M（NO-166），并在菱形结构中结晶。这两种材料都显示出有希望的半导体行为。最近的研究表明，当与碱金属插入时，它们作为半导体的多功能性以及作为超导体的多功能性。本文探讨了这两个半导体晶体深入的机械，光学和电子特性。两种材料之间的弹性常数，各向异性测量，状态和带结构的电子密度，光谱的比较研究已使用第一原理密度功能理论（DFT）计算（在局部密度近似中）（在HFNCL的情况下适用于能量隙计算）。 HFNCL比ZRNCL更可加工，并且相对较软，如较低的Debye温度所示。 ZRNCL具有更强的分层，因此表现出脆性的性质。 HFNCL具有较大的带隙。 ZRNCL是紫外线辐射的更好反射器。另一方面，HFNCL是一种很好的紫外线吸收器。两种材料在结构，电子能量分散和光学参数方面都是各向异性的。总体而言，与HFNCL相比，ZRNCL的各向异性程度更为突出。讨论了ZRNCL和HFNCL半导体应用的可能扇区。
ZrNCl and HfNCl belong to a class of layered transition metal nitride halides MNCl (M= Zr,H). They are from the space group R-3m (No-166) and crystallize in the rhombohedral structure. Both of these materials have shown promising semiconducting behaviors. Recent studies have shown their versatility as semiconductors and also as superconductors when intercalated with alkaline metals. This paper explores the mechanical, optical and electronic properties of these two semiconducting crystals in depth. A comparative study between the two materials in their elastic constants, anisotropy measures, electronic density of states and band structures, optical spectra has been performed with first principles density functional theory (DFT) based calculations within the local density approximation (with appropriate U for the energy gap calculations in case of HfNCl). HfNCl is more machinable than ZrNCl and is relatively softer as indicated by the lower Debye temperature. ZrNCl has stronger layering due to which it exhibits brittle nature. HfNCl has a larger band gap. ZrNCl is a better reflector of ultraviolet radiation. On the other hand HfNCl is a good ultraviolet absorber. Both materials are anisotropic in regards to structure, electronic energy dispersion and optical parameters. Overall, the degree of anisotropy is more prominent in ZrNCl compared to that in HfNCl. Possible sectors for applications of ZrNCl and HfNCl semiconductors are discussed.
