Anqi Huang, Linxuan Ji, Qiaoqiao Li, Yu Wu, Yi-min Ding and Liujiang Zhou
{"title":"预测二维 2H-M2O3(M = Ti 和 Zr)在红外范围内具有强烈的线性和非线性光学响应†。","authors":"Anqi Huang, Linxuan Ji, Qiaoqiao Li, Yu Wu, Yi-min Ding and Liujiang Zhou","doi":"10.1039/D4TC02958E","DOIUrl":null,"url":null,"abstract":"<p >Recently, MXene-like MOenes have emerged as promising candidates for next-generation two-dimensional optoelectronic devices due to their exceptional electrical and optical properties. By using first-principles calculations, we design a novel two-dimensional 2H-M<small><sub>2</sub></small>O<small><sub>3</sub></small> (M = Ti, Zr) through the oxygen functionalization of the M<small><sub>2</sub></small>O monolayer, which shows high mechanical, dynamic, and thermal stabilities. The calculation results reveal a relatively small band gap of 0.49 and 0.94 eV and exciton binding energy of 0.26 and 0.46 eV for 2H-Ti<small><sub>2</sub></small>O<small><sub>3</sub></small> and 2H-Zr<small><sub>2</sub></small>O<small><sub>3</sub></small> monolayers, respectively. Importantly, they exhibit good light absorption in the infrared range with a first excitonic peak at 0.31 and 0.54 eV, respectively. Notably, a wide transparent window from the visible to ultraviolet region in linear optical spectra is found due to the large gap within the valence bands. The octahedral distortion and small optical gap of the 2H-M<small><sub>2</sub></small>O<small><sub>3</sub></small> monolayer result in a large second harmonic generation (SHG) coefficient of approximately 4000 pm V<small><sup>−1</sup></small>. This work optimizes the electrical and optical properties of MOenes using O termination, providing high linear and SHG response at specific wavelengths.</p>","PeriodicalId":84,"journal":{"name":"Journal of Materials Chemistry C","volume":null,"pages":null},"PeriodicalIF":5.7000,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Prediction of two-dimensional 2H-M2O3 (M = Ti and Zr) with strong linear and non-linear optical response in the infrared range†\",\"authors\":\"Anqi Huang, Linxuan Ji, Qiaoqiao Li, Yu Wu, Yi-min Ding and Liujiang Zhou\",\"doi\":\"10.1039/D4TC02958E\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Recently, MXene-like MOenes have emerged as promising candidates for next-generation two-dimensional optoelectronic devices due to their exceptional electrical and optical properties. By using first-principles calculations, we design a novel two-dimensional 2H-M<small><sub>2</sub></small>O<small><sub>3</sub></small> (M = Ti, Zr) through the oxygen functionalization of the M<small><sub>2</sub></small>O monolayer, which shows high mechanical, dynamic, and thermal stabilities. The calculation results reveal a relatively small band gap of 0.49 and 0.94 eV and exciton binding energy of 0.26 and 0.46 eV for 2H-Ti<small><sub>2</sub></small>O<small><sub>3</sub></small> and 2H-Zr<small><sub>2</sub></small>O<small><sub>3</sub></small> monolayers, respectively. Importantly, they exhibit good light absorption in the infrared range with a first excitonic peak at 0.31 and 0.54 eV, respectively. Notably, a wide transparent window from the visible to ultraviolet region in linear optical spectra is found due to the large gap within the valence bands. The octahedral distortion and small optical gap of the 2H-M<small><sub>2</sub></small>O<small><sub>3</sub></small> monolayer result in a large second harmonic generation (SHG) coefficient of approximately 4000 pm V<small><sup>−1</sup></small>. This work optimizes the electrical and optical properties of MOenes using O termination, providing high linear and SHG response at specific wavelengths.</p>\",\"PeriodicalId\":84,\"journal\":{\"name\":\"Journal of Materials Chemistry C\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":5.7000,\"publicationDate\":\"2024-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materials Chemistry C\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/tc/d4tc02958e\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Chemistry C","FirstCategoryId":"1","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/tc/d4tc02958e","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Prediction of two-dimensional 2H-M2O3 (M = Ti and Zr) with strong linear and non-linear optical response in the infrared range†
Recently, MXene-like MOenes have emerged as promising candidates for next-generation two-dimensional optoelectronic devices due to their exceptional electrical and optical properties. By using first-principles calculations, we design a novel two-dimensional 2H-M2O3 (M = Ti, Zr) through the oxygen functionalization of the M2O monolayer, which shows high mechanical, dynamic, and thermal stabilities. The calculation results reveal a relatively small band gap of 0.49 and 0.94 eV and exciton binding energy of 0.26 and 0.46 eV for 2H-Ti2O3 and 2H-Zr2O3 monolayers, respectively. Importantly, they exhibit good light absorption in the infrared range with a first excitonic peak at 0.31 and 0.54 eV, respectively. Notably, a wide transparent window from the visible to ultraviolet region in linear optical spectra is found due to the large gap within the valence bands. The octahedral distortion and small optical gap of the 2H-M2O3 monolayer result in a large second harmonic generation (SHG) coefficient of approximately 4000 pm V−1. This work optimizes the electrical and optical properties of MOenes using O termination, providing high linear and SHG response at specific wavelengths.
期刊介绍:
The Journal of Materials Chemistry is divided into three distinct sections, A, B, and C, each catering to specific applications of the materials under study:
Journal of Materials Chemistry A focuses primarily on materials intended for applications in energy and sustainability.
Journal of Materials Chemistry B specializes in materials designed for applications in biology and medicine.
Journal of Materials Chemistry C is dedicated to materials suitable for applications in optical, magnetic, and electronic devices.
Example topic areas within the scope of Journal of Materials Chemistry C are listed below. This list is neither exhaustive nor exclusive.
Bioelectronics
Conductors
Detectors
Dielectrics
Displays
Ferroelectrics
Lasers
LEDs
Lighting
Liquid crystals
Memory
Metamaterials
Multiferroics
Photonics
Photovoltaics
Semiconductors
Sensors
Single molecule conductors
Spintronics
Superconductors
Thermoelectrics
Topological insulators
Transistors