First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge)
Recently, the two-dimensional MA2Z4 family with a seven-atom layer structure (experimentally synthesized a MoSi2N4 monolayer), which has good stability and exhibits semiconductivity, providing a platform for photocatalytic hydrolysis studies of two-dimensional polyatomic layer materials. In this wor...
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| Format: | Article |
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Elsevier
2023-09-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379723006137 |
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| author | Yi Wang Guang Wang Mengya Huang Zhengli Zhang Jihong Wang Ding Zhao Xiang Guo Xuefei Liu |
| author_facet | Yi Wang Guang Wang Mengya Huang Zhengli Zhang Jihong Wang Ding Zhao Xiang Guo Xuefei Liu |
| author_sort | Yi Wang |
| collection | DOAJ |
| description | Recently, the two-dimensional MA2Z4 family with a seven-atom layer structure (experimentally synthesized a MoSi2N4 monolayer), which has good stability and exhibits semiconductivity, providing a platform for photocatalytic hydrolysis studies of two-dimensional polyatomic layer materials. In this work, we systematically investigated the thermal stability, dynamical stability, mechanical stability, electronic properties, and HER performance of the MX2N4 systems (M = Ti, Zr; X = Si, Ge). All monolayers exhibit excellent hydrogen evolution reaction (HER) performance (The Gibbs free energy (ΔGH*) of TiSi2N4; ZrSi2N4; ZrGe2N4 are 0.11 eV; 0.05 eV; −0.03 eV, respectively) and meet the thermodynamic requirements of OER for photocatalytic. Furthermore, the effects of biaxial strain and pH value on ZrGe2N4 monolayer photocatalytic hydrolysis performance were studied. ZrGe2N4 monolayer with 1% compression strain has well HER performance (ΔGH∗=0.21eV) under light conditions (Ue = 0.04 eV, pH = 0), and the photocatalytic oxidation process of water can take place spontaneously under light conditions and pH ≥ 7. In addition, the ZrGe2N4 monolayer also has excellent absorption in the visible range (high absorption coefficients over 105 cm−1). Undoubtedly, the potential applications and properties of MX2N4 monolayers in the fields of electrocatalysis and photocatalysis are poised to expand significantly. These findings hold great promise and are expected to offer valuable insights for experimental research in these areas. |
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| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-12T00:05:50Z |
| publishDate | 2023-09-01 |
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| series | Results in Physics |
| spelling | doaj.art-0ae3890c5c674bdf81a97b036c6fd8832023-09-17T04:56:21ZengElsevierResults in Physics2211-37972023-09-0152106820First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge)Yi Wang0Guang Wang1Mengya Huang2Zhengli Zhang3Jihong Wang4Ding Zhao5Xiang Guo6Xuefei Liu7College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China; Power Semiconductor Device Reliability Research Center of the Ministry of Education, Guizhou University Guiyang 550025, China; Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, China; Corresponding authors at: College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China (Y. Wang).College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China; Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, ChinaCollege of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China; Power Semiconductor Device Reliability Research Center of the Ministry of Education, Guizhou University Guiyang 550025, China; Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, ChinaCollege of Big Data and Information Engineering, Guizhou University, Guiyang 550025, ChinaCollege of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China; Power Semiconductor Device Reliability Research Center of the Ministry of Education, Guizhou University Guiyang 550025, China; Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, ChinaCollege of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China; Power Semiconductor Device Reliability Research Center of the Ministry of Education, Guizhou University Guiyang 550025, China; Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, ChinaSchool of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, China; Corresponding authors at: College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China (Y. Wang).Recently, the two-dimensional MA2Z4 family with a seven-atom layer structure (experimentally synthesized a MoSi2N4 monolayer), which has good stability and exhibits semiconductivity, providing a platform for photocatalytic hydrolysis studies of two-dimensional polyatomic layer materials. In this work, we systematically investigated the thermal stability, dynamical stability, mechanical stability, electronic properties, and HER performance of the MX2N4 systems (M = Ti, Zr; X = Si, Ge). All monolayers exhibit excellent hydrogen evolution reaction (HER) performance (The Gibbs free energy (ΔGH*) of TiSi2N4; ZrSi2N4; ZrGe2N4 are 0.11 eV; 0.05 eV; −0.03 eV, respectively) and meet the thermodynamic requirements of OER for photocatalytic. Furthermore, the effects of biaxial strain and pH value on ZrGe2N4 monolayer photocatalytic hydrolysis performance were studied. ZrGe2N4 monolayer with 1% compression strain has well HER performance (ΔGH∗=0.21eV) under light conditions (Ue = 0.04 eV, pH = 0), and the photocatalytic oxidation process of water can take place spontaneously under light conditions and pH ≥ 7. In addition, the ZrGe2N4 monolayer also has excellent absorption in the visible range (high absorption coefficients over 105 cm−1). Undoubtedly, the potential applications and properties of MX2N4 monolayers in the fields of electrocatalysis and photocatalysis are poised to expand significantly. These findings hold great promise and are expected to offer valuable insights for experimental research in these areas.http://www.sciencedirect.com/science/article/pii/S2211379723006137MX2N4Electronic structurePhotocatalytic performance2D MaterialsBiaxial strain |
| spellingShingle | Yi Wang Guang Wang Mengya Huang Zhengli Zhang Jihong Wang Ding Zhao Xiang Guo Xuefei Liu First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge) Results in Physics MX2N4 Electronic structure Photocatalytic performance 2D Materials Biaxial strain |
| title | First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge) |
| title_full | First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge) |
| title_fullStr | First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge) |
| title_full_unstemmed | First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge) |
| title_short | First-principles study on the electronic structure and catalytic properties of two-dimensional MX2N4 systems (M = Ti, Zr; X = Si, Ge) |
| title_sort | first principles study on the electronic structure and catalytic properties of two dimensional mx2n4 systems m ti zr x si ge |
| topic | MX2N4 Electronic structure Photocatalytic performance 2D Materials Biaxial strain |
| url | http://www.sciencedirect.com/science/article/pii/S2211379723006137 |
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