从第一性原理研究大块和单层二氧化钼的原生缺陷

IF 3.2 2区 物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
H. Komsa, A. Krasheninnikov
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引用次数: 339

摘要

我们对${\ mathm {MoS}}_{2}$中的大量天然缺陷进行了广泛的第一性原理研究,以找出该系统中最重要缺陷的类型和浓度。对${\mathrm{MoS}}_{2}$的整体和单层形式进行了计算,这使我们能够研究在这两种极限情况下缺陷性质的变化。我们考虑了块体材料中单原子和少原子空位、反位、单层上的附着原子以及层与层之间的间隙。我们计算了中性和带电缺陷的形成能,确定了电荷跃迁能级,并从这些自一致地评估了热平衡下缺陷的浓度以及由此产生的费米能级的位置。仔细计算了不同生长条件下的化学势值,发现在与${\ mathm {MoS}}_{2}$生长有关的所有化学势值中,S空位是最丰富的缺陷。然而,它们是受体,不可能是经常观察到的$n$型掺杂的原因。同时,稀土杂质通常存在于天然的${\mathrm{MoS}}_{2}$样品中,自然提供了良好的$n$型掺杂行为。我们还计算了附着体和间隙体的迁移障碍,并讨论了它们如何影响生长过程。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Native defects in bulk and monolayer MoS 2 from first principles
We present an extensive first-principles study of a large set of native defects in ${\mathrm{MoS}}_{2}$ in order to find out the types and concentrations of the most important defects in this system. The calculations are carried out for both bulk and monolayer forms of ${\mathrm{MoS}}_{2}$, which allows us to study how defect properties change between these two limiting cases. We consider single- and few-atom vacancies, antisites, adatoms on monolayer, and interstitials between layers in the bulk material. We calculate the formation energies of neutral and charged defects, determine the charge transition levels, and from these self-consistently assess the concentration of defects at thermal equilibrium as well as the resulting positions of the Fermi level. The chemical potential values corresponding to different growth conditions are carefully accounted for, and for all values of chemical potentials relevant to the growth of ${\mathrm{MoS}}_{2}$, the S vacancies are found to be the most abundant defects. However, they are acceptors and cannot be the cause of the often observed $n$-type doping. At the same time, Re impurities, which are often present in natural ${\mathrm{MoS}}_{2}$ samples, naturally provide good $n$-type doping behavior. We also calculate migration barriers for adatoms and interstitials and discuss how they can affect the growth process.
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来源期刊
Physical Review B
Physical Review B PHYSICS, CONDENSED MATTER-
CiteScore
6.30
自引率
32.40%
发文量
4177
期刊介绍: Physical Review B (PRB) is the world’s largest dedicated physics journal, publishing approximately 100 new, high-quality papers each week. The most highly cited journal in condensed matter physics, PRB provides outstanding depth and breadth of coverage, combined with unrivaled context and background for ongoing research by scientists worldwide. PRB covers the full range of condensed matter, materials physics, and related subfields, including: -Structure and phase transitions -Ferroelectrics and multiferroics -Disordered systems and alloys -Magnetism -Superconductivity -Electronic structure, photonics, and metamaterials -Semiconductors and mesoscopic systems -Surfaces, nanoscience, and two-dimensional materials -Topological states of matter
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