论文标题
二维材料中的Trions变体优化轨道方法
Variationally optimized orbital approach to trions in two-dimensional materials
论文作者
论文摘要
在这项工作中,通过变异方法研究了二维(2D)空间中的Trions,并通过2D Slater型轨道(STOS)的线性组合构建试验波函数。通过这种方法,可以以相当良好的精度有效地计算出Trion能级和波形。我们首先将这种方法应用于2D氢样系统中的TRION能级,相对于较大的质量比和筛选长度。我们发现,地下TRION与整个参数范围结合,并且具有有限角动量的电子的反对称性置换量的激发状态TRION与大电子孔质量比或较长的筛选长度结合。通过本方法计算得出的地基三位体的结合能与通过更复杂但计算的要求方法计算出的结合能。然后,我们通过将此方法与电子孔交换(EHX)相互作用一起计算各种单层过渡金属二核苷(TMDC)中的TRION态。对于TMDC,我们发现EHX的作用在确定TRION结合能和稳定激发态Trions的可能存在方面可能很重要。
In this work, trions in two-dimensional (2D) space are studied by variational method with trial wavefunctions being constructed by linear combinations of 2D slater-type orbitals (STOs). Via this method, trion energy levels and wavefunctions can be calculated efficiently with fairly good accuracy. We first apply this method to study trion energy levels in a 2D hydrogen-like system with respect to a wide range of mass ratios and screening lengths. We find that the ground-state trion is bound for the whole parameter range, and an excited-state trion with antisymmetric permutation of electrons with finite angular momentum is bound for large electron-hole mass ratios or long screening lengths. The binding energies of ground-state trions calculated by the present method agree well with those calculated by more sophisticated but computationally-demanding methods. We then calculate trion states in various monolayer transition metal dichalcogenides (TMDCs) by using this method with the inclusion of electron-hole exchange (EHX) interaction. For TMDCs, we found that the effect of EHX can be significant in determining the trion binding energy and the possible existence of stable excited-state trions.