arXiv 2210.166862022-10-29cond-mat.mtrl-sci

Cu $_{3-x}$ P是半导体、金属还是半金属？

Is Cu$_{3-x}$P a semiconductor, a metal, or a semimetal?

Andrea Crovetto, Thomas Unold, Andriy Zakutayev

摘要：

尽管最近对用于催化、电池和等离子体的Cu $_{3-x}$ P的兴趣激增，但Cu $_{3-x}$ P的电子性质仍不清楚。一些研究显示了半导体行为的证据，而另一些研究则认为Cu $_{3-x}$ P是一种金属化合物。在这里，我们试图解决这个难题的基础上组合薄膜实验，电子结构计算，半经典玻尔兹曼输运理论。我们发现强有力的证据表明，化学计量的，无缺陷的Cu $_3$ P是一种内在的半金属，即，在价带和导带之间有小的重叠的材料。另一方面，实验上可实现的Cu $_{3-x}$ P膜总是由铜空位天然掺杂的p型半金属，而不管$x$。具有非常小的特征尺寸（例如小的纳米颗粒）的Cu $_{3-x}$ P样品是半导体，这并非不可信，因为量子限制效应导致带隙的打开。我们观察到高空穴迁移率（276厘米$^2$ /Vs）在铜$_{3-x}$ P膜在低温下，指向低电离杂质散射率，尽管高掺杂密度。我们报告的光学效应相当于Burstein-Moss位移，我们分配一个红外吸收峰散装带间跃迁，而不是表面等离子体共振。从材料加工的角度来看，这项研究表明，反应溅射沉积的新兴金属磷化物的详细的高通量研究的适用性。

英文摘要：

Despite the recent surge in interest in Cu$_{3-x}$P for catalysis, batteries, and plasmonics, the electronic nature of Cu$_{3-x}$P remains unclear. Some studies have shown evidence of semiconducting behavior, whereas others have argued that Cu$_{3-x}$P is a metallic compound. Here, we attempt to resolve this dilemma on the basis of combinatorial thin-film experiments, electronic structure calculations, and semiclassical Boltzmann transport theory. We find strong evidence that stoichiometric, defect-free Cu$_3$P is an intrinsic semimetal, i.e., a material with a small overlap between the valence and the conduction band. On the other hand, experimentally realizable Cu$_{3-x}$P films are always p-type semimetals natively doped by copper vacancies regardless of $x$. It is not implausible that Cu$_{3-x}$P samples with very small characteristic sizes (such as small nanoparticles) are semiconductors due to quantum confinement effects that result in opening of a band gap. We observe high hole mobilities (276 cm$^2$/Vs) in Cu$_{3-x}$P films at low temperatures, pointing to low ionized impurity scattering rates in spite of a high doping density. We report an optical effect equivalent to the Burstein-Moss shift, and we assign an infrared absorption peak to bulk interband transitions rather than to a surface plasmon resonance. From a materials processing perspective, this study demonstrates the suitability of reactive sputter deposition for detailed high-throughput studies of emerging metal phosphides.

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