Structure and electronic bandgap tunability of m-plane GaN multilayers
文献信息
Xueru Cai, Yiming Ma, Jinlong Ma, Dongwei Xu, Xiaobing Luo
Two-dimensional (2D) gallium nitride (GaN) has attracted a lot of attention due to its promising applications in photoelectric nano-devices. Most previous research studies have focused on polar c-plane 2D structures. Here, by employing first principles calculations, we systematically investigate the structural and electronic properties of non-polar m-plane GaN with different numbers of atomic layers. The results show a layer-dependent structure transition and electronic band variation for m-plane GaN. It is found that the monolayer keeps a planar hexagonal structure due to sp2 hybridization, whereas the multilayers are formed by stacking of buckled hexagonal monolayers with unsaturated coordination number at the surface sublayer and bulk-like inner layers. These discrepancies in the structure further induce an indirect to direct transition of the band gap type when the layer number reaches twelve. By carefully examining the relationship between the structure and electronic bandgap, we find that the indirect bandgap comes from the unsaturated surface with a planar like structure. On surface modification, saturation of the surface dangling bonds results in an indirect to direct band gap transition.
期刊推荐

Journal of Medicinal Chemistry

Kinetics and Catalysis

Journal of Heterocyclic Chemistry

Proceedings of the National Academy of Sciences of the United States of America

Pharmacological Reviews

Fibre Chemistry

Molecular Pharmacology

Journal of Physics and Chemistry of Solids

Nature

Journal of Organometallic Chemistry
相关文献
Mono- and bis(tetrathiafulvaleno)hexadehydro[12]annulenes
Kenji Hara, Masashi Hasegawa, Yoshiyuki Kuwatani, Hideo Enozawa, Masahiko Iyoda
DOI: 10.1039/B407200F
Polysulfones: solid organic catalysts for the chemoselective cleavage of methyl-substituted allyl ethers under neutral conditions
Dean Marković, Peter Steunenberg, Martin Ekstrand, Pierre Vogel
DOI: 10.1039/B410965A
Efficient boron removal by using mesoporous matrices grafted with saccharides
Gertrudis Rodríguez-López, M. Dolores Marcos, Ramón Martínez-Máñez, Félix Sancenón, Juan Soto, Luis A. Villaescusa, Danile Beltrán, Pedro Amorós
DOI: 10.1039/B406611A
A robust, porous, cationic silver(i) 3,5-diphenyl-1,2,4-triazolate framework with a uninodal 49.66 net
Guang Yang, Raphael G. Raptis
DOI: 10.1039/B404269G
Aminooxazolinate; a chiral amidinate analogue
Ian J. Munslow, Andrew R. Wade, Robert J. Deeth, Peter Scott
DOI: 10.1039/B409113B
Ionic hydrogenation of C-20, 22-ketene dithioacetal: stereoselective synthesis of steroidal C (20R) aldehydes
Bapurao B. Shingate, Braja G. Hazra, Vandana S. Pore, Rajesh G. Gonnade, Mohan M. Bhadbhade
DOI: 10.1039/B407952C
A regioregular polyalkylthiophene bearing covalently-linked biotin, and its interaction with avidin in solution and in thin films
Fouzi Mouffouk, Simon J. Higgins, Stewart J. Brown, Naser Sedghi, Bill Eccleston, Stuart Reeman
DOI: 10.1039/B408935A
Electrophilicity parameters for σ-complexation by uncharged electron-deficient aromatic and heteroaromatic structures
François Terrier, Régis Goumont, Taoufik Boubaker, Erwin Buncel
DOI: 10.1039/B410356D
Synthesis and characterization of electron-rich nickel tris-carbene complexes‡
Xile Hu, Ingrid Castro-Rodriguez, Karsten Meyer
DOI: 10.1039/B409241D
Bundles of identical double-walled carbon nanotubes
J.-F. Colomer, L. Henrard, P. Launois, G. Van Tendeloo, A. A. Lucas, Ph. Lambin
DOI: 10.1039/B410930A
您可能还喜欢
(5-氨基吡唑-3-基)乙酸(CAS号:174891-10-2)的物理化学性质是什么?
(5-氨基吡唑-3-基)乙酸是一种无色至白色固体,分子量为174.15 g/mol。它在水中具有较好的溶解性,在有机溶剂中的溶解度较低。该化合物具有较好的反应活...
3-氟-4,5-二氯苯胺(CAS号:35754-38-2)适用哪些法规指南?
3-氟-4,5-二氯苯胺受到多项法规指南的约束,包括但不限于GHS(全球化学品统一分类和标签制度)的危险分类标准、欧盟的REACH法规(注册、评估、授权和限制)...
什么是(R)-(+)-2,2',6,6'-四甲氧基-4,4'-联(二(3,5-二甲苯基基)膦基)-3,3'-二联吡啶(CAS号:442905-33-1)?
这是一种有机化合物,化学名为(R)-(+)-2,2',6,6'-四甲氧基-4,4'-联(二(3,5-二甲苯基基)膦基)-3,3'-二联吡啶,CAS号为44290...
1-氨基-2-氰基萘(CAS号:3100-67-2)应用于哪些行业?
1-氨基-2-氰基萘在医药、聚合物、传感器和半导体等行业中有应用。在医药领域,它可用作中间体合成某些药物。在聚合物行业,它可以用于制备具有特定性能的聚合物。此外...
如何处理含有1-溴-4-(异丙氧基甲基)苯(CAS号:98446-84-5)的废料?
处理含1-溴-4-(异丙氧基甲基)苯的废料时,首先应确保废液收集在防渗漏的容器中,避免泄露。然后,可以考虑采用化学降解法或物理吸附法进行处理。在特定条件下,可通...
6-Chloro-8-(trifluoromethyl)chroman-4-one(CAS号:1344889-75-3)的主要用途是什么?
6-氯-8-三氟甲基-2,3-二氢-4H-色喃-4-酮主要用于有机合成中的中间体,也可作为研究试剂使用。
7-乙氧基-2-萘酚(CAS号:57944-44-2)通常如何合成?
7-乙氧基-2-萘酚通常通过N-乙氧基化反应合成,首先将2-萘酚与乙醇钠在乙醇中反应生成7-乙氧基-2-萘酚钠盐,再通过酸化进一步得到7-乙氧基-2-萘酚。该合...
4-(1,1-二氧硫代吗啉)丁醇(CAS号:59801-41-1)适用哪些法规指南?
该化合物需遵循一系列的法规指南,包括但不限于GHS全球统一分类和标签制度,其分类可能包括易燃液体和可能危害水生环境。在欧洲,还需遵循REACH法规,确保物质和混...
4-甲氧基苄基叠氮甲酸酯(CAS号:25474-85-5)的物理化学性质是什么?
4-甲氧基苄基叠氮甲酸酯是一种无色液体,具有一定的挥发性。其分子量为198.16,熔点为-69°C,沸点为105°C。该化合物在水中溶解度较低,在有机溶剂如乙醇...
如何处理含有4-氯-2-氟嘧啶(CAS号:51422-00-5)的废料?
含有4-氯-2-氟嘧啶的废料应按照危险废物处理。首先,应收集并分类这些废料,避免与其他废物混合。然后,可以采用焚烧处理或者交由专业机构进行处置。在处理过程中,需...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.


![1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure 1-{3-[4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidinyl}-2,3-dihydroxy-1-propanone structure](https://cnstatic.chemtradehub.com/structs/122/1226872-27-0-e037.webp)

