Elasticity, Flexibility and Ideal Strength of Borophenes

Electronic and mechanical properties of few-layer borophene

We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotropic metallic behaviors are preserved from monolayer to few-layer structures. The energy splitting of bilayer borophene at $Γ$ point near the Fermi level is about 1.7 eV, much larger than the values (0.5--1 eV) of other layered semiconductors, indicating much stronger vdW interactions in metallic layered borophene. In particular, the critical strains are enhanced by increasing the number of layers, leading to much mor…

Electronic and Excitonic Properties of Semi-Hydrogenated Borophene Sheets

Borophene has triggered a surge of interest due to its outstanding properties including mechanical flexibility, polymorphism, and opto-electrical anisotropy. Very recently, a novel semi-hydrogenated borophene, called $α'$-4H, was synthesized in large-scale freestanding samples, which exhibits excellent air-stability and semiconducting nature. Herein, using the density functional theory (DFT) and many-body perturbation theory (MBPT), we investigate the electronic and excitonic optical properties of $α'$-4H borophene. The DFT results reveal that by breaking the mirror symmetry and increasing the…

The Ideal Tensile Strength and Phonon Instability of Borophene

Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We performed first-principle calculations to investigate the mechanical properties of the monolayer borophene, including ideal tensile strength and critical strain. It was found that monolayer borophene can withstand stress up to 20.26 N/m and 12.98 N/m in a and b directions, respectively.However, its critical strain was found to be small. In a direction, the critical …

Substrate-mediated Borophane Polymorphs through Hydrogenation of Two-dimensional Boron Sheets

Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The stability of pristine borophene polymorphs could possibly be improved via hydrogenation with atomic hydrogen (referred to as borophane). However, the precise adsorption structures and the underlying mechanism are still elusive. Employing first-principles calculations, we demonstrate the optimal configurations of freestanding borophanes and the ones grown on metall…

解决 CH₃NH₃PbI₃ 钙钛矿机械性质计算中的差异

Resolving Discrepancies in Calculations of Mechanical Properties of CH\textsubscript{3}NH\textsubscript{3}PbI\textsubscript{3} Perovskites

针对典型混合钙钛矿CH₃NH₃PbI₃机械性质研究中文献结果存在显著差异的问题，本研究利用密度泛函理论详细计算了其三个相的弹性质，系统考察了多种计算方法细节的影响，为金属卤化物钙钛矿提供了准确的弹性参考值和通用计算方法。

一种高灵敏度、自粘附、生物相容的DLP 3D打印有机水凝胶，用于柔性传感器和可穿戴设备

A highly sensitive, self-adhesive, biocompatible DLP 3D printed organohydrogel for flexible sensors and wearable devices

本研究通过DLP 3D打印制备高灵敏度、自粘附、生物相容的有机水凝胶，用于柔性传感器和可穿戴设备，实现颈椎监测与运动康复。