Hafnium and zirconium mononitrides (HfN and ZrN) have been of interest for the hot carrier solar cell (HCSC) concept as a bulk absorber material and in thermoelectric power generation as a superlattice structure. Slowed hot carrier (HC) cooling is a fundamental requirement in an HCSC device because the carriers must be collected at high energy levels via energy selective contacts before they cool down to the band edges. However, achieving longer thermalization time is challenging in bulk materials. Here, we have calculated electronic and phonon properties of rock-salt HfN and ZrN and the nitrogen-rich thorium phosphide (Th 3 P 4 ) structures: c-Hf 3 N 4 and c-Zr 3 N 4 using a first principle density functional theory method. Electronic and phonon band structures of alloyed Hf and Zr in the nitrogen-rich phases are presented for the first time. Our calculations show that the mononitrides of Hf and Zr have wide optical phonon...

中文翻译：

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具有岩盐和Th 3 P 4结构的和锆氮化物：电子和声子能带结构计算以检查热载流子太阳能电池和热电性能

mono和氮化锆（HfN和ZrN）作为热载体太阳能电池（HCSC）概念的整体吸收材料和热电发电中的超晶格结构引起了人们的关注。慢速热载流子（HC）冷却是HCSC设备的基本要求，因为在冷却到带边缘之前，必须通过能量选择触点以高能级收集载流子。但是，在散装材料中实现更长的加热时间是一项挑战。在这里，我们使用第一原理密度泛函计算了岩盐HfN和ZrN以及富氮磷化or（Th 3 P 4）结构的电子和声子特性：c-Hf 3 N 4和c-Zr 3 N 4。理论方法。首次提出了富氮相中的Hf和Zr合金的电子和声子能带结构。