Journal ArticleDOI
Anomalous Size Dependence of Optical Properties in Black Phosphorus Quantum Dots
TLDR
In this paper, the size-dependent electronic, optical absorption, and emission properties of black phosphorus quantum dots (BPQDs) were systematically studied by employing time-dependent density functional theory calculations.Abstract:
Understanding electron transitions in black phosphorus nanostructures plays a crucial role in applications in electronics and optoelectronics. In this work, by employing time-dependent density functional theory calculations, we systematically study the size-dependent electronic, optical absorption, and emission properties of black phosphorus quantum dots (BPQDs). Both the electronic gap and the absorption gap follow an inversely proportional law to the diameter of BPQDs in conformity to the quantum confinement effect. In contrast, the emission gap exhibits anomalous size dependence in the range of 0.8–1.8 nm, which is blue-shifted with the increase of size. The anomaly in fact arises from the structure distortion induced by the excited-state relaxation, and it leads to a huge Stokes shift in small BPQDs.read more
Citations
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Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
TL;DR: In this paper, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
g-C3N4 Loading Black Phosphorus Quantum Dot for Efficient and Stable Photocatalytic H2 Generation under Visible Light
Lingqiao Kong,Yujin Ji,Zhenzhen Dang,Junqing Yan,Junqing Yan,Ping Li,Youyong Li,Shengzhong Frank Liu,Shengzhong Frank Liu +8 more
Journal ArticleDOI
Black phosphorus and its biomedical applications
TL;DR: The unique properties of BP are discussed, which make it a potential platform for biomedical applications compared to other 2D materials, including graphene, molybdenum disulphide (MoS2), tungsten diselenide (WSe2) and hexagonal boron nitride (h-BN).
Journal ArticleDOI
Black phosphorus quantum dots: synthesis, properties, functionalized modification and applications.
TL;DR: This review systematically summarizes PBQDs for the first time and helps facilitate the further development of layered nanostructures-derived QDs and other low-dimensional nanomaterials.
Journal ArticleDOI
Multifunctional Nanoplatform Based on Black Phosphorus Quantum Dots for Bioimaging and Photodynamic/Photothermal Synergistic Cancer Therapy
Yi Li,Zhiming Liu,Yuqing Hou,Guangcun Yang,Xixi Fei,Henan Zhao,Yanxian Guo,Chengkang Su,Zhen Wang,Huiqing Zhong,Zhengfei Zhuang,Zhouyi Guo +11 more
TL;DR: The results demonstrate that the combined phototherapy significantly promote the therapeutic efficacy of cancer treatment in comparison with PTT or PDT alone.
References
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Journal ArticleDOI
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
TL;DR: In this article, the unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio using DFT, MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set.
Journal ArticleDOI
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.
TL;DR: This work reviews the historical development of Transition metal dichalcogenides, methods for preparing atomically thin layers, their electronic and optical properties, and prospects for future advances in electronics and optoelectronics.
Journal ArticleDOI
Chemistry with ADF
G. te Velde,F.M. Bickelhaupt,Evert Jan Baerends,C. Fonseca Guerra,S. J. A. van Gisbergen,J.G. Snijders,T. Ziegler +6 more
TL;DR: The “Activation‐strain TS interaction” (ATS) model of chemical reactivity is reviewed as a conceptual framework for understanding how activation barriers of various types of reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis.
Journal ArticleDOI
Black phosphorus field-effect transistors
Likai Li,Yijun Yu,Guo Jun Ye,Q. Q. Ge,Xuedong Ou,Hua Wu,Donglai Feng,Xianhui Chen,Yuanbo Zhang +8 more
TL;DR: In this article, a few-layer black phosphorus crystals with thickness down to a few nanometres are used to construct field effect transistors for nanoelectronic devices. But the performance of these materials is limited.
Journal ArticleDOI
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
TL;DR: In this paper, the 2D counterpart of layered black phosphorus, which is called phosphorene, is introduced as an unexplored p-type semiconducting material and the authors find that the band gap is direct, depends on the number of layers and the in-layer strain, and significantly larger than the bulk value of 0.31-0.36 eV.