Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2
Abstract 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...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-02-01
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| Series: | npj 2D Materials and Applications |
| Online Access: | https://doi.org/10.1038/s41699-025-00532-w |
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| _version_ | 1823862212460019712 |
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| author | Carl Emil Mørch Nielsen Franz Fischer Gabriel Bester |
| author_facet | Carl Emil Mørch Nielsen Franz Fischer Gabriel Bester |
| author_sort | Carl Emil Mørch Nielsen |
| collection | DOAJ |
| description | Abstract 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. |
| format | Article |
| id | doaj-art-a07802b29d6946cb95d25ab011209964 |
| institution | Kabale University |
| issn | 2397-7132 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj 2D Materials and Applications |
| spelling | doaj-art-a07802b29d6946cb95d25ab0112099642025-02-09T12:39:30ZengNature Portfolionpj 2D Materials and Applications2397-71322025-02-01911610.1038/s41699-025-00532-wBeyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2Carl Emil Mørch Nielsen0Franz Fischer1Gabriel Bester2Institute of Physical Chemistry, University of HamburgInstitute of Physical Chemistry, University of HamburgInstitute of Physical Chemistry, University of HamburgAbstract 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.https://doi.org/10.1038/s41699-025-00532-w |
| spellingShingle | Carl Emil Mørch Nielsen Franz Fischer Gabriel Bester Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2 npj 2D Materials and Applications |
| title | Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2 |
| title_full | Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2 |
| title_fullStr | Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2 |
| title_full_unstemmed | Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2 |
| title_short | Beyond the K-valley: exploring unique trion states in indirect band gap monolayer WSe2 |
| title_sort | beyond the k valley exploring unique trion states in indirect band gap monolayer wse2 |
| url | https://doi.org/10.1038/s41699-025-00532-w |
| work_keys_str_mv | AT carlemilmørchnielsen beyondthekvalleyexploringuniquetrionstatesinindirectbandgapmonolayerwse2 AT franzfischer beyondthekvalleyexploringuniquetrionstatesinindirectbandgapmonolayerwse2 AT gabrielbester beyondthekvalleyexploringuniquetrionstatesinindirectbandgapmonolayerwse2 |