硅量子点尺寸相关电子性质的杂化、屏蔽杂化和局域密度泛函理论分析
Size dependent electronic properties of silicon quantum dots - an analysis with hybrid, screened hybrid and local density functional theory
摘要：
我们使用一个有效的Fock算符投影方案来分析硅量子点的电子性质的尺寸依赖性。我们比较的行为的混合，筛选的混合和局部密度泛函作为点的大小的函数高达$\sim$ 800硅原子和体积高达$\sim$ 20 nm $^3$。这允许在宽范围的量子点尺寸上将混合和筛选混合泛函的计算与实验结果进行比较。我们证明了带隙，态密度，电离势和HOMO能级移动电离后的尺寸依赖的行为。这些结果进行了比较，实验和其他理论方法，如紧束缚，经验赝势，TDDFT和GW。
英文摘要：
We use an efficient projection scheme for the Fock operator to analyze the size dependence of silicon quantum dots (QDs) electronic properties. We compare the behavior of hybrid, screened hybrid and local density functionals as a function of the dot size up to $\sim$800 silicon atoms and volume of up to $\sim$20nm$^3$. This allows comparing the calculations of hybrid and screened hybrid functionals to experimental results over a wide range of QD sizes. We demonstrate the size dependent behavior of the band gap, density of states, ionization potential and HOMO level shift after ionization. Those results are compared to experiment and to other theoretical approaches, such as tight-binding, empirical pseudopotentials, TDDFT and GW.
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