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<p>We calculate the optical properties of monolayer WSe<sub>2</sub> using ab initio many-body screened configuration interaction. For this indirect band gap material we describe additional species of negatively charged trions involving the <b>Q</b>-valley which are energetically more favorable than those formed at the <b>K</b>-valley. While the results are in excellent agreement with experimental data, they shed new light on observed but yet unaddressed optical features. The analysis of the many-body interactions reveals mechanisms behind increased singlet-triplet splitting and redshifted energies in these <b>Q</b>-valley trions, compared to <b>K</b>-valley trions.</p>

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Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年2月8日

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  • Carl Emil Mørch Nielsen,
  • Franz Fischer,
  • Gabriel Bester

摘要

We calculate the optical properties of monolayer WSe2 using ab initio many-body screened configuration interaction. For this indirect band gap material we describe additional species of negatively charged trions involving the Q-valley which are energetically more favorable than those formed at the K-valley. While the results are in excellent agreement with experimental data, they shed new light on observed but yet unaddressed optical features. The analysis of the many-body interactions reveals mechanisms behind increased singlet-triplet splitting and redshifted energies in these Q-valley trions, compared to K-valley trions.