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http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/81586完整後設資料紀錄
| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 張慶瑞(Ching-Ray Chang) | |
| dc.contributor.author | Hsin-Pan Huang | en |
| dc.contributor.author | 黃心盼 | zh_TW |
| dc.date.accessioned | 2022-11-24T09:24:27Z | - |
| dc.date.available | 2022-11-24T09:24:27Z | - |
| dc.date.copyright | 2021-11-08 | |
| dc.date.issued | 2021 | |
| dc.date.submitted | 2021-10-05 | |
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Physical Review B, 59(3), 1758. | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/81586 | - |
| dc.description.abstract | 工業革命之後，隨著科技蓬勃發展，帶給人們生活許多的便利與可能性，但也導致了環境破壞的問題。其中的一個重要議題即是探捕捉及封存－二氧化碳為造成全球暖化的溫室氣體之一；另一方面，一氧化碳為具有致命毒性的氣體，但其無色無味的特性，令人體系統難以察覺。幸運的是，二維材料的高表面－體積比特性，使其成為氣體偵測的絕佳選擇。 近年來，二維材料獨特的性質，吸引學者大量投入研究。本文探討單層硒化鎵偵測一氧化碳及二氧化碳的效能，並同時考慮材料表面缺陷及應變效應對於吸附的影響。根據我們的計算結果，具有硒缺陷的硒化鎵結構相較於無缺陷結構，表現出更佳的一氧化碳及二氧化碳偵測效果。再者，當我們逐漸增加應變的大小時，會發現在缺陷結構中，這兩種氣體的吸附能也會隨之增加。 我們藉由繪製能帶圖來解釋能隙的變化，我們發現能隙大小會隨著拉應變的增加而變小，隨著壓應變的增加而增加。研究一氧化碳及二氧化碳吸附時，若硒化鎵材料表面無缺陷，當氣體吸附之後，能帶圖並沒有顯著改變；若材料表面具有缺陷，當氣體吸附之後，能帶圖會改變，此外，一氧化碳分子所貢獻的電子分佈非常靠近費米能階。此變化也可說明為何在考慮缺陷效應之後，氣體的吸附的效能會增加。 我們使用Bader電荷分析，可以計算硒化鎵材料表面及氣體分子之間的電荷轉移方向及量值。另外，繪製電荷密度差圖，可以呈現電荷的分布狀況。根據研究結果，電子從硒化鎵材料表面轉移至氣體分子。並且，電荷轉移量的大小會因缺陷效應而產生顯著增加。 最後，總結我們的計算結果，無缺陷的硒化鎵對於氣體吸附的效能較低，且外加應變時較無顯著影響；然而，當考慮有缺陷的硒化鎵，可看到材料對於氣體吸附效能的明顯提升，並且吸附能會隨著拉應變的增加而逐漸增加。我們推論，缺陷及應變效應會使得硒化鎵相較於原始結構不穩定，因而增加了吸附氣體的能力。這個發現代表著單層硒化鎵在偵測一氧化碳及二氧化碳上佔有優勢。除此之外，我們可以藉由調整應變大小來改變吸附效率，將可靈活應用於碳捕捉、運輸、釋放。 | zh_TW |
| dc.description.provenance | Made available in DSpace on 2022-11-24T09:24:27Z (GMT). No. of bitstreams: 1 U0001-2009202107365500.pdf: 3767626 bytes, checksum: a9f4760f8d290c4984b41bfd9f896934 (MD5) Previous issue date: 2021 | en |
| dc.description.tableofcontents | 口試委員會審定書....................................................................i 誌謝..............................................................................ii 中文摘要..........................................................................iii ABSTRACT..........................................................................iv CONTENTS..........................................................................vi LIST OF FIGURES...................................................................ix LIST OF TABLES...................................................................xii Chapter 1 Introduction............................................................1 1.1 The importance of gas sensing and carbon capture..............................1 1.2 The application of 2D materials in gas sensing................................3 1.3 Unique properties of gallium selenide (GaSe)..................................4 1.4 Overviews of chapters.........................................................5 Chapter 2 Theoretical background and calculation tools............................8 2.1 Introduction..................................................................8 2.2 Theoretical background........................................................9 2.2.1 Schrödinger equation in Born-Oppenheimer approximation......................9 2.2.2 Hartree-Fock Theory........................................................11 2.2.3 Density functional theory (DFT)............................................13 2.2.4 Bader charge analysis......................................................18 2.2.5 Electron localization function (ELF).......................................20 2.3 Calculation tools............................................................21 2.3.1 Vienna Ab-initio Simulation Package (VASP).................................21 Chapter 3 CO and CO2 adsorption on pristine GaSe.................................23 3.1 Introduction.................................................................23 3.2 Computational details........................................................23 3.2.1 Parameters setting in VASP................................................24 3.2.2 Calculation of adsorption energy Ead......................................24 3.2.3 Calculation of differential charge densities (DCDs) pattern...............24 3.3 Electronic structure for pristine GaSe.......................................25 3.3.1 Crystal structure of bulk and monolayer GaSe...............................25 3.3.2 Electronic structure of bulk and monolayer GaSe............................25 3.3.3 Bandgap variation on monolayer with strain effect..........................28 3.3.4 Crystal and electronic structure of monolayer GaSe supercells..............31 3.4 CO and CO2 adsorption on pristine monolayer GaSe.............................32 3.4.1 CO adsorption on pristine monolayer GaSe...................................32 3.4.2 CO2 adsorption on pristine monolayer GaSe..................................34 3.4.3 CO adsorption on pristine monolayer GaSe with strain effect................35 3.4.4 CO2 adsorption on pristine monolayer GaSe with strain effect...............36 3.4.5 Electronic structure and differential charge densities pattern.............36 3.5 Conclusion...................................................................38 Chapter 4 Influence of vacancy and strain effect on sensing ability..............40 4.1 Introduction.................................................................40 4.2 The influence of sensing ability by vacancy effect...........................40 4.2.1 CO adsorption on defective monolayer GaSe...................................40 4.2.2 CO2 adsorption on defective monolayer GaSe..................................42 4.3 The influence of sensing ability by strain effect............................44 4.3.1 CO adsorption on defective monolayer GaSe with strain effect................44 4.3.2 CO2 adsorption on defective monolayer GaSe with strain effect...............48 4.3.3 Electronic structure for CO and CO2 adsorption on defective GaSe............50 4.3.4 Comparison for CO and CO2 adsorption on defective GaSe......................51 4.3.5 Electron localization function patterns for CO adsorbed on defective GaSe...52 4.4 Comparison table.............................................................55 4.4.1 CO adsorption on monolayer GaSe.............................................55 4.4.2 CO2 adsorption on monolayer GaSe............................................57 4.5 Conclusion...................................................................59 Chapter 5 Summary and Perspective................................................61 5.1 Summary......................................................................61 5.2 The inconsistency with the experimental study................................64 5.2 Perspective and suggestions for future work..................................65 Reference.........................................................................68 Appendix..........................................................................77 | |
| dc.language.iso | en | |
| dc.subject | 第一原理計算 | zh_TW |
| dc.subject | 硒化鎵 | zh_TW |
| dc.subject | 碳捕捉 | zh_TW |
| dc.subject | 二維材料 | zh_TW |
| dc.subject | 缺陷效應 | zh_TW |
| dc.subject | 應變效應 | zh_TW |
| dc.subject | carbon capture | en |
| dc.subject | first-principles study | en |
| dc.subject | strain effect | en |
| dc.subject | vacancy effect | en |
| dc.subject | two-dimensional materials | en |
| dc.subject | gallium selenide | en |
| dc.title | 第一原理探討單層硒化鎵在缺陷效應中對碳捕捉之影響 | zh_TW |
| dc.title | First-Principles Study of Carbon Capture on Defective Monolayer Gallium Selenide | en |
| dc.date.schoolyear | 109-2 | |
| dc.description.degree | 博士 | |
| dc.contributor.oralexamcommittee | 蔡政達(Hsin-Tsai Liu),謝馬利歐(Chih-Yang Tseng),關肇正,洪冠明,傅薈如 | |
| dc.subject.keyword | 硒化鎵,碳捕捉,二維材料,缺陷效應,應變效應,第一原理計算, | zh_TW |
| dc.subject.keyword | gallium selenide,carbon capture,two-dimensional materials,vacancy effect,strain effect,first-principles study, | en |
| dc.relation.page | 81 | |
| dc.identifier.doi | 10.6342/NTU202103255 | |
| dc.rights.note | 未授權 | |
| dc.date.accepted | 2021-10-06 | |
| dc.contributor.author-college | 理學院 | zh_TW |
| dc.contributor.author-dept | 應用物理研究所 | zh_TW |
| 顯示於系所單位： | 應用物理研究所 | |
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