{"title":"MXene单层膜挠性电的从头算研究。","authors":"Shashikant Kumar, Zixi Zhang, Phanish Suryanarayana","doi":"10.1088/1361-6528/ae0045","DOIUrl":null,"url":null,"abstract":"<p><p>We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional theory. The values span a wide range from 0.19 <i>e</i>to 1.3 <i>e</i>and are nearly isotropic with respect to bending direction. The transition metal is found to play a significant role in the flexoelectric response, with nitride-based MXenes consistently displaying larger coefficients than their carbide counterparts. Moreover, the coefficients increase with structural thickness, but when normalized by the bending modulus, which is also computed for all 126 monolayers, they exhibit the opposite trend.</p>","PeriodicalId":19035,"journal":{"name":"Nanotechnology","volume":" ","pages":""},"PeriodicalIF":2.8000,"publicationDate":"2025-09-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"<i>Ab initio</i>study of flexoelectricity in MXene monolayers.\",\"authors\":\"Shashikant Kumar, Zixi Zhang, Phanish Suryanarayana\",\"doi\":\"10.1088/1361-6528/ae0045\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional theory. The values span a wide range from 0.19 <i>e</i>to 1.3 <i>e</i>and are nearly isotropic with respect to bending direction. The transition metal is found to play a significant role in the flexoelectric response, with nitride-based MXenes consistently displaying larger coefficients than their carbide counterparts. Moreover, the coefficients increase with structural thickness, but when normalized by the bending modulus, which is also computed for all 126 monolayers, they exhibit the opposite trend.</p>\",\"PeriodicalId\":19035,\"journal\":{\"name\":\"Nanotechnology\",\"volume\":\" \",\"pages\":\"\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2025-09-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Nanotechnology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1088/1361-6528/ae0045\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Nanotechnology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1088/1361-6528/ae0045","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Ab initiostudy of flexoelectricity in MXene monolayers.
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional theory. The values span a wide range from 0.19 eto 1.3 eand are nearly isotropic with respect to bending direction. The transition metal is found to play a significant role in the flexoelectric response, with nitride-based MXenes consistently displaying larger coefficients than their carbide counterparts. Moreover, the coefficients increase with structural thickness, but when normalized by the bending modulus, which is also computed for all 126 monolayers, they exhibit the opposite trend.
期刊介绍:
The journal aims to publish papers at the forefront of nanoscale science and technology and especially those of an interdisciplinary nature. Here, nanotechnology is taken to include the ability to individually address, control, and modify structures, materials and devices with nanometre precision, and the synthesis of such structures into systems of micro- and macroscopic dimensions such as MEMS based devices. It encompasses the understanding of the fundamental physics, chemistry, biology and technology of nanometre-scale objects and how such objects can be used in the areas of computation, sensors, nanostructured materials and nano-biotechnology.