Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials that have been widely studied for emerging electronic properties. In this paper, we use computational simulations to examine the water adsorption on TMDs systematically and the wetting property of tungsten diseleni...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Physical Society
2023-04-01
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| Series: | Physical Review Research |
| Online Access: | http://doi.org/10.1103/PhysRevResearch.5.023018 |
| _version_ | 1797210504424325120 |
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| author | Siheng Li Keyang Liu Jiří Klimeš Ji Chen |
| author_facet | Siheng Li Keyang Liu Jiří Klimeš Ji Chen |
| author_sort | Siheng Li |
| collection | DOAJ |
| description | Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials that have been widely studied for emerging electronic properties. In this paper, we use computational simulations to examine the water adsorption on TMDs systematically and the wetting property of tungsten diselenide ) specifically. We start with density functional theory (DFT) based random phase approximation (RPA), assessing the performance of exchange-correlation functionals and comparing water adsorption on various TMDs. We also perform ab initio molecular dynamics (AIMD) simulations on WSe_{2}, from which we find that the distribution of interfacial water is sensitive to the exchange-correlation functional selected and a reasonable choice leads to a diffusive contact layer where water molecules prefer the “flat” configuration. Classical molecular dynamics (MD) simulations of water droplets on surfaces using appropriately parameterized water-surface interaction further confirm the dependence of water contact angle on the interaction and the interfacial water structure reproduced by different DFT functionals. Our study highlights the sensitivity of wetting to the water-substrate interaction and provides a starting point for a more accurate theoretical investigation of water-TMD interfaces. |
| first_indexed | 2024-04-24T10:11:39Z |
| format | Article |
| id | doaj.art-4b5028d1bad44355b885e1c9bc6f663b |
| institution | Directory Open Access Journal |
| issn | 2643-1564 |
| language | English |
| last_indexed | 2024-04-24T10:11:39Z |
| publishDate | 2023-04-01 |
| publisher | American Physical Society |
| record_format | Article |
| series | Physical Review Research |
| spelling | doaj.art-4b5028d1bad44355b885e1c9bc6f663b2024-04-12T17:30:05ZengAmerican Physical SocietyPhysical Review Research2643-15642023-04-015202301810.1103/PhysRevResearch.5.023018Understanding the wetting of transition metal dichalcogenides from an ab initio perspectiveSiheng LiKeyang LiuJiří KlimešJi ChenTransition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials that have been widely studied for emerging electronic properties. In this paper, we use computational simulations to examine the water adsorption on TMDs systematically and the wetting property of tungsten diselenide ) specifically. We start with density functional theory (DFT) based random phase approximation (RPA), assessing the performance of exchange-correlation functionals and comparing water adsorption on various TMDs. We also perform ab initio molecular dynamics (AIMD) simulations on WSe_{2}, from which we find that the distribution of interfacial water is sensitive to the exchange-correlation functional selected and a reasonable choice leads to a diffusive contact layer where water molecules prefer the “flat” configuration. Classical molecular dynamics (MD) simulations of water droplets on surfaces using appropriately parameterized water-surface interaction further confirm the dependence of water contact angle on the interaction and the interfacial water structure reproduced by different DFT functionals. Our study highlights the sensitivity of wetting to the water-substrate interaction and provides a starting point for a more accurate theoretical investigation of water-TMD interfaces.http://doi.org/10.1103/PhysRevResearch.5.023018 |
| spellingShingle | Siheng Li Keyang Liu Jiří Klimeš Ji Chen Understanding the wetting of transition metal dichalcogenides from an ab initio perspective Physical Review Research |
| title | Understanding the wetting of transition metal dichalcogenides from an ab initio perspective |
| title_full | Understanding the wetting of transition metal dichalcogenides from an ab initio perspective |
| title_fullStr | Understanding the wetting of transition metal dichalcogenides from an ab initio perspective |
| title_full_unstemmed | Understanding the wetting of transition metal dichalcogenides from an ab initio perspective |
| title_short | Understanding the wetting of transition metal dichalcogenides from an ab initio perspective |
| title_sort | understanding the wetting of transition metal dichalcogenides from an ab initio perspective |
| url | http://doi.org/10.1103/PhysRevResearch.5.023018 |
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