{"title":"增强al掺杂β-Ga2O3双分子层的垂直压电性:第一性原理研究","authors":"Yu-Lin Chen, Si-Lie Fu, Chun-An Wang, Jia-Yin Chen, Jing-Hua Wang, Rong-Rong Deng, Ya-Peng Xie, Xue-Lian Gao, Xian-Qiu Wu","doi":"10.1140/epjb/s10051-025-00934-1","DOIUrl":null,"url":null,"abstract":"<div><p>With increased requirements of electronic devices for the size and the thickness of piezoelectric materials, the research of two-dimensional (2D) piezoelectric materials becomes more significant. As a fourth-generation semiconductor, <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> has attracted much attention owing to its superior properties. In this work, <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer and its doped systems were investigated through first-principles calculations. The piezoelectric effect of pristine <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer is induced by substitutional doping. We choose three transition metal elements (i.e., Cu, Al, and In) as dopants and find that Al<sub>IV</sub>-doped <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer exhibits the best stability among these studied materials. Compared with published study on <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> monolayer, the flexibility of bilayer structure is better than the monolayer one when doping with Al element. More importantly, the out-of-plane piezoelectric coefficient <i>d</i><sub>31</sub> of bilayer (<span>\\(-\\)</span> 5.55 pm/V) is twice larger than that of monolayer (<span>\\(-\\)</span> 2.55 pm/V). These values are comparable with those of conventional bulk materials, like GaN (3.1 pm/V) and <i>α</i>-quartz (2.3 pm/V). Our works offer a novel two-dimensional material, making doped <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer promising for various applications in energy collectors and piezoelectric sensors.</p><h3>Graphical Abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":787,"journal":{"name":"The European Physical Journal B","volume":"98 5","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Enhancing vertical piezoelectricity in Al-doped β-Ga2O3 bilayer: a first-principles study\",\"authors\":\"Yu-Lin Chen, Si-Lie Fu, Chun-An Wang, Jia-Yin Chen, Jing-Hua Wang, Rong-Rong Deng, Ya-Peng Xie, Xue-Lian Gao, Xian-Qiu Wu\",\"doi\":\"10.1140/epjb/s10051-025-00934-1\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>With increased requirements of electronic devices for the size and the thickness of piezoelectric materials, the research of two-dimensional (2D) piezoelectric materials becomes more significant. As a fourth-generation semiconductor, <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> has attracted much attention owing to its superior properties. In this work, <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer and its doped systems were investigated through first-principles calculations. The piezoelectric effect of pristine <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer is induced by substitutional doping. We choose three transition metal elements (i.e., Cu, Al, and In) as dopants and find that Al<sub>IV</sub>-doped <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer exhibits the best stability among these studied materials. Compared with published study on <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> monolayer, the flexibility of bilayer structure is better than the monolayer one when doping with Al element. More importantly, the out-of-plane piezoelectric coefficient <i>d</i><sub>31</sub> of bilayer (<span>\\\\(-\\\\)</span> 5.55 pm/V) is twice larger than that of monolayer (<span>\\\\(-\\\\)</span> 2.55 pm/V). These values are comparable with those of conventional bulk materials, like GaN (3.1 pm/V) and <i>α</i>-quartz (2.3 pm/V). Our works offer a novel two-dimensional material, making doped <i>β</i>-Ga<sub>2</sub>O<sub>3</sub> bilayer promising for various applications in energy collectors and piezoelectric sensors.</p><h3>Graphical Abstract</h3>\\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>\",\"PeriodicalId\":787,\"journal\":{\"name\":\"The European Physical Journal B\",\"volume\":\"98 5\",\"pages\":\"\"},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2025-05-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The European Physical Journal B\",\"FirstCategoryId\":\"4\",\"ListUrlMain\":\"https://link.springer.com/article/10.1140/epjb/s10051-025-00934-1\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The European Physical Journal B","FirstCategoryId":"4","ListUrlMain":"https://link.springer.com/article/10.1140/epjb/s10051-025-00934-1","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
Enhancing vertical piezoelectricity in Al-doped β-Ga2O3 bilayer: a first-principles study
With increased requirements of electronic devices for the size and the thickness of piezoelectric materials, the research of two-dimensional (2D) piezoelectric materials becomes more significant. As a fourth-generation semiconductor, β-Ga2O3 has attracted much attention owing to its superior properties. In this work, β-Ga2O3 bilayer and its doped systems were investigated through first-principles calculations. The piezoelectric effect of pristine β-Ga2O3 bilayer is induced by substitutional doping. We choose three transition metal elements (i.e., Cu, Al, and In) as dopants and find that AlIV-doped β-Ga2O3 bilayer exhibits the best stability among these studied materials. Compared with published study on β-Ga2O3 monolayer, the flexibility of bilayer structure is better than the monolayer one when doping with Al element. More importantly, the out-of-plane piezoelectric coefficient d31 of bilayer (\(-\) 5.55 pm/V) is twice larger than that of monolayer (\(-\) 2.55 pm/V). These values are comparable with those of conventional bulk materials, like GaN (3.1 pm/V) and α-quartz (2.3 pm/V). Our works offer a novel two-dimensional material, making doped β-Ga2O3 bilayer promising for various applications in energy collectors and piezoelectric sensors.