Hamza Rghioui , Mohamed Said Zyane , Adil Marjaoui , Mohamed Ait Tamerd , Mustapha Diani , Mohamed Zanouni
{"title":"Ge2SeS/GeSe 范德华异质结构的电子、光学和热电特性的第一性原理计算","authors":"Hamza Rghioui , Mohamed Said Zyane , Adil Marjaoui , Mohamed Ait Tamerd , Mustapha Diani , Mohamed Zanouni","doi":"10.1016/j.physe.2024.115985","DOIUrl":null,"url":null,"abstract":"<div><p>In this research, we systematically investigate the electronic structure, optical and thermoelectric properties of the Ge<sub>2</sub>SeS/GeSe van der Waals (vdW) heterostructure in comparison to the Ge<sub>2</sub>SeS and GeSe monolayers by using density functional theory (DFT) implemented in Quantum ESPRESSO. We have constructed two configurations of the Ge<sub>2</sub>SeS/GeSe heterostructure by stacking the Ge<sub>2</sub>SeS monolayer on top of the GeSe monolayer (Stacking A<sub>1</sub> and A<sub>2</sub>). According to our calculations, the calculated indirect electronic band gaps of both Stacking A<sub>1</sub> and Stacking A<sub>2</sub> are E<sub>g</sub> = 0.80 eV and 0.88 eV, respectively. The transfer of charges from the Ge<sub>2</sub>SeS to the GeSe monolayer for both configurations has been predicted. By Bader charge analysis, the charge transfers for Stacking A<sub>1</sub> and A<sub>2</sub> are approximately 0.013 e and 0.020 e, respectively. The coefficient of absorption for the Ge<sub>2</sub>SeS/GeSe heterostructure is higher than that for Ge<sub>2</sub>SeS and GeSe monolayers in both regions of the spectrum (visible, and UV). Moreover, the Ge<sub>2</sub>SeS/GeSe heterostructure has a very good absorbing capability of light in the visible region up to 85 × 10<sup>4</sup> cm<sup>−1</sup>. Our calculations yielded a high thermoelectrical electronic figure of merit (ZT<sub>e</sub>) of 12.64 and 2.27 for Stacking A<sub>1</sub> and A<sub>2</sub>, respectively. As a result, our findings show that the Ge<sub>2</sub>SeS/GeSe heterostructure is a promising material for thermoelectric and optoelectronic applications.</p></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":null,"pages":null},"PeriodicalIF":2.9000,"publicationDate":"2024-05-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles calculations of electronic, optical and thermoelectric properties of the Ge2SeS/GeSe van der Waals heterostructure\",\"authors\":\"Hamza Rghioui , Mohamed Said Zyane , Adil Marjaoui , Mohamed Ait Tamerd , Mustapha Diani , Mohamed Zanouni\",\"doi\":\"10.1016/j.physe.2024.115985\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In this research, we systematically investigate the electronic structure, optical and thermoelectric properties of the Ge<sub>2</sub>SeS/GeSe van der Waals (vdW) heterostructure in comparison to the Ge<sub>2</sub>SeS and GeSe monolayers by using density functional theory (DFT) implemented in Quantum ESPRESSO. We have constructed two configurations of the Ge<sub>2</sub>SeS/GeSe heterostructure by stacking the Ge<sub>2</sub>SeS monolayer on top of the GeSe monolayer (Stacking A<sub>1</sub> and A<sub>2</sub>). According to our calculations, the calculated indirect electronic band gaps of both Stacking A<sub>1</sub> and Stacking A<sub>2</sub> are E<sub>g</sub> = 0.80 eV and 0.88 eV, respectively. The transfer of charges from the Ge<sub>2</sub>SeS to the GeSe monolayer for both configurations has been predicted. By Bader charge analysis, the charge transfers for Stacking A<sub>1</sub> and A<sub>2</sub> are approximately 0.013 e and 0.020 e, respectively. The coefficient of absorption for the Ge<sub>2</sub>SeS/GeSe heterostructure is higher than that for Ge<sub>2</sub>SeS and GeSe monolayers in both regions of the spectrum (visible, and UV). Moreover, the Ge<sub>2</sub>SeS/GeSe heterostructure has a very good absorbing capability of light in the visible region up to 85 × 10<sup>4</sup> cm<sup>−1</sup>. Our calculations yielded a high thermoelectrical electronic figure of merit (ZT<sub>e</sub>) of 12.64 and 2.27 for Stacking A<sub>1</sub> and A<sub>2</sub>, respectively. As a result, our findings show that the Ge<sub>2</sub>SeS/GeSe heterostructure is a promising material for thermoelectric and optoelectronic applications.</p></div>\",\"PeriodicalId\":20181,\"journal\":{\"name\":\"Physica E-low-dimensional Systems & Nanostructures\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2024-05-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica E-low-dimensional Systems & Nanostructures\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1386947724000894\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"NANOSCIENCE & NANOTECHNOLOGY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica E-low-dimensional Systems & Nanostructures","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1386947724000894","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"NANOSCIENCE & NANOTECHNOLOGY","Score":null,"Total":0}
First-principles calculations of electronic, optical and thermoelectric properties of the Ge2SeS/GeSe van der Waals heterostructure
In this research, we systematically investigate the electronic structure, optical and thermoelectric properties of the Ge2SeS/GeSe van der Waals (vdW) heterostructure in comparison to the Ge2SeS and GeSe monolayers by using density functional theory (DFT) implemented in Quantum ESPRESSO. We have constructed two configurations of the Ge2SeS/GeSe heterostructure by stacking the Ge2SeS monolayer on top of the GeSe monolayer (Stacking A1 and A2). According to our calculations, the calculated indirect electronic band gaps of both Stacking A1 and Stacking A2 are Eg = 0.80 eV and 0.88 eV, respectively. The transfer of charges from the Ge2SeS to the GeSe monolayer for both configurations has been predicted. By Bader charge analysis, the charge transfers for Stacking A1 and A2 are approximately 0.013 e and 0.020 e, respectively. The coefficient of absorption for the Ge2SeS/GeSe heterostructure is higher than that for Ge2SeS and GeSe monolayers in both regions of the spectrum (visible, and UV). Moreover, the Ge2SeS/GeSe heterostructure has a very good absorbing capability of light in the visible region up to 85 × 104 cm−1. Our calculations yielded a high thermoelectrical electronic figure of merit (ZTe) of 12.64 and 2.27 for Stacking A1 and A2, respectively. As a result, our findings show that the Ge2SeS/GeSe heterostructure is a promising material for thermoelectric and optoelectronic applications.
期刊介绍:
Physica E: Low-dimensional systems and nanostructures contains papers and invited review articles on the fundamental and applied aspects of physics in low-dimensional electron systems, in semiconductor heterostructures, oxide interfaces, quantum wells and superlattices, quantum wires and dots, novel quantum states of matter such as topological insulators, and Weyl semimetals.
Both theoretical and experimental contributions are invited. Topics suitable for publication in this journal include spin related phenomena, optical and transport properties, many-body effects, integer and fractional quantum Hall effects, quantum spin Hall effect, single electron effects and devices, Majorana fermions, and other novel phenomena.
Keywords:
• topological insulators/superconductors, majorana fermions, Wyel semimetals;
• quantum and neuromorphic computing/quantum information physics and devices based on low dimensional systems;
• layered superconductivity, low dimensional systems with superconducting proximity effect;
• 2D materials such as transition metal dichalcogenides;
• oxide heterostructures including ZnO, SrTiO3 etc;
• carbon nanostructures (graphene, carbon nanotubes, diamond NV center, etc.)
• quantum wells and superlattices;
• quantum Hall effect, quantum spin Hall effect, quantum anomalous Hall effect;
• optical- and phonons-related phenomena;
• magnetic-semiconductor structures;
• charge/spin-, magnon-, skyrmion-, Cooper pair- and majorana fermion- transport and tunneling;
• ultra-fast nonlinear optical phenomena;
• novel devices and applications (such as high performance sensor, solar cell, etc);
• novel growth and fabrication techniques for nanostructures