联苯网络中新型稳定GaP和InP单层膜的稳定性、弹性和电子性能：第一性原理研究

IF 2.9 3区物理与天体物理 Q3 NANOSCIENCE & NANOTECHNOLOGY

Physica E-low-dimensional Systems & Nanostructures Pub Date : 2025-09-15 DOI:10.1016/j.physe.2025.116374

Gang Liu, Shengqi Chi, Fengli Cao, Xiaodong Qiu

{"title":"联苯网络中新型稳定GaP和InP单层膜的稳定性、弹性和电子性能：第一性原理研究","authors":"Gang Liu, Shengqi Chi, Fengli Cao, Xiaodong Qiu","doi":"10.1016/j.physe.2025.116374","DOIUrl":null,"url":null,"abstract":"<div><div>Based on first-principles calculations, this work predicts two novel inorganic monolayers in biphenylene network: buckled GaP and InP monolayers. The energetic, mechanical, dynamical, and thermal stabilities were confirmed via DFT and AIMD calculations. The calculated in-plane Young's modulus and Poisson's ratio of GaP are 33.4 (15.7) N/m and 0.0 (0.0), while those of InP are 25.3 (11.5) N/m and 0.2 (0.1), showing the anisotropic mechanical property. It is noted GaP monolayer is a zero Poisson's ratio material. The GaP and InP monolayers are found to be indirect and direct semiconductors, with the band gap of 2.46 and 2.40 eV at HSE06 level. And the high electron mobilities of InP monolayer (exceed <span><math><mrow><msup><mn>10</mn><mn>3</mn></msup><mspace></mspace><mi>c</mi><msup><mi>m</mi><mn>2</mn></msup><msup><mi>V</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><msup><mi>s</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>) are found, offering promising potential for the development of electronic and photoelectronic nanodevices.</div></div>","PeriodicalId":20181,"journal":{"name":"Physica E-low-dimensional Systems & Nanostructures","volume":"175 ","pages":"Article 116374"},"PeriodicalIF":2.9000,"publicationDate":"2025-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Stability, elastic and electronic properties of new stable GaP and InP monolayers in biphenylene network: A first-principles investigation\",\"authors\":\"Gang Liu, Shengqi Chi, Fengli Cao, Xiaodong Qiu\",\"doi\":\"10.1016/j.physe.2025.116374\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Based on first-principles calculations, this work predicts two novel inorganic monolayers in biphenylene network: buckled GaP and InP monolayers. The energetic, mechanical, dynamical, and thermal stabilities were confirmed via DFT and AIMD calculations. The calculated in-plane Young's modulus and Poisson's ratio of GaP are 33.4 (15.7) N/m and 0.0 (0.0), while those of InP are 25.3 (11.5) N/m and 0.2 (0.1), showing the anisotropic mechanical property. It is noted GaP monolayer is a zero Poisson's ratio material. The GaP and InP monolayers are found to be indirect and direct semiconductors, with the band gap of 2.46 and 2.40 eV at HSE06 level. And the high electron mobilities of InP monolayer (exceed <span><math><mrow><msup><mn>10</mn><mn>3</mn></msup><mspace></mspace><mi>c</mi><msup><mi>m</mi><mn>2</mn></msup><msup><mi>V</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup><msup><mi>s</mi><mrow><mo>−</mo><mn>1</mn></mrow></msup></mrow></math></span>) are found, offering promising potential for the development of electronic and photoelectronic nanodevices.</div></div>\",\"PeriodicalId\":20181,\"journal\":{\"name\":\"Physica E-low-dimensional Systems & Nanostructures\",\"volume\":\"175 \",\"pages\":\"Article 116374\"},\"PeriodicalIF\":2.9000,\"publicationDate\":\"2025-09-15\",\"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/S1386947725002048\",\"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/S1386947725002048","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}

引用次数: 0

摘要

基于第一性原理计算，本工作预测了联苯网络中的两种新型无机单分子层：屈曲GaP和InP单分子层。通过DFT和AIMD计算证实了材料的能量、力学、动力学和热稳定性。计算得到GaP的面内杨氏模量和泊松比分别为33.4 (15.7)N/m和0.0(0.0)，而InP的面内杨氏模量和泊松比分别为25.3 (11.5)N/m和0.2(0.1)，表现出各向异性的力学性能。指出GaP单层是一种零泊松比材料。发现GaP和InP单层是间接和直接半导体，在HSE06水平下带隙分别为2.46和2.40 eV。并且发现了InP单层的高电子迁移率（超过103cm2V−1s−1），为电子和光电子纳米器件的发展提供了良好的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Stability, elastic and electronic properties of new stable GaP and InP monolayers in biphenylene network: A first-principles investigation

Based on first-principles calculations, this work predicts two novel inorganic monolayers in biphenylene network: buckled GaP and InP monolayers. The energetic, mechanical, dynamical, and thermal stabilities were confirmed via DFT and AIMD calculations. The calculated in-plane Young's modulus and Poisson's ratio of GaP are 33.4 (15.7) N/m and 0.0 (0.0), while those of InP are 25.3 (11.5) N/m and 0.2 (0.1), showing the anisotropic mechanical property. It is noted GaP monolayer is a zero Poisson's ratio material. The GaP and InP monolayers are found to be indirect and direct semiconductors, with the band gap of 2.46 and 2.40 eV at HSE06 level. And the high electron mobilities of InP monolayer (exceed

10^{3} c m^{2} V^{- 1} s^{- 1}

) are found, offering promising potential for the development of electronic and photoelectronic nanodevices.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Physica E-low-dimensional Systems & Nanostructures 物理-纳米科技

CiteScore

7.30

自引率

6.10%

发文量

356

审稿时长

65 days

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