论文标题
带有静电校正的平面波密度理论的2D和散装MOS $ _2 $在2D和散装MOS $ _2 $中的稳定性
Stability of charged sulfur vacancies in 2D and bulk MoS$_2$ from plane-wave density functional theory with electrostatic corrections
论文作者
论文摘要
二维（2D）半导体过渡金属二进制元素（例如MOS $ _2 $）吸引了针对光电，旋转，旋转，光伏和催化的潜在应用的广泛研究兴趣。为了利用这些材料对电子设备的潜力，需要更好地了解缺陷如何控制载体浓度，特征和迁移率。利用Freysoldt和Neugebauer开发的校正方案来确保2D材料中带电缺陷的适当静电边界条件，我们执行密度功能理论计算以计算形成能和与单层和分层的体积MOS $ _2 $相关的与硫磺空位相关的电荷过渡水平。我们研究了这些缺陷特性相对于真空间距，平面内超细胞维度和不同理论水平的收敛性。我们还分析了不同电荷状态下缺陷的电子结构，以洞悉缺陷对粘结和磁性的影响。我们预测，两个空缺结构都会发生Jahn-Teller失真，这有助于稳定$ -1 $充电状态的硫空位。
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the potential of these materials for electronic devices requires a better understanding of how defects control the carrier concentration, character, and mobility. Utilizing a correction scheme developed by Freysoldt and Neugebauer to ensure the appropriate electrostatic boundary conditions for charged defects in 2D materials, we perform density functional theory calculations to compute formation energies and charge transition levels associated with sulfur vacancies in monolayer and layered bulk MoS$_2$. We investigate the convergence of these defect properties with respect to vacuum spacing, in-plane supercell dimensions, and different levels of theory. We also analyze the electronic structures of the defects in different charge states to gain insights into the effect of defects on bonding and magnetism. We predict that both vacancy structures undergo a Jahn-Teller distortion, which helps stabilize the sulfur vacancy in the $-1$ charged state.
