MONOLAYER

作品数：721被引量：916H指数：13
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Peculiar band geometry induced giant shift current in ferroelectric SnTe monolayer
《npj Computational Materials》2024年第1期3011-3016,共6页Gan Jin Lixin He 
funded by the National Natural Science Foundation of China,Grant Number 12134012;the Innovation Program for Quantum Science and Technology,Grant Number 2021ZD0301200.
The bulk photovoltaic effect(BPVE)occurs when homogeneous noncentrosymmetric materials generate photocurrent or photovoltage under illumination.The intrinsic contribution to this effect is known as the shift current e...
关键词：effect MONOLAYER FERROELECTRIC 
Enhanced spin Hall ratio in twodimensional semiconductors
《npj Computational Materials》2024年第1期620-627,共8页Jiaqi Zhou Samuel Poncé Jean-Christophe Charlier 
S.P.acknowledges the support from the Fonds de la Recherche Scientifique de Belgique(F.R.S.-FNRS);J.Z.and J.-C.C.acknowledge financial support from the Fédération Wallonie-Bruxelles through the ARC Grant“DREAMS”(No.21/26-116);from the EOS project“CONNECT”(No.40007563);from the Belgium F.R.S.-FNRS through the research project(No.T.029.22F);Computational resources have been provided by the PRACE award granting access to MareNostrum4 at Barcelona Supercomputing Center(BSC);Spain and Discoverer in Sofia Tech,Bulgaria(OptoSpin project ID.2020225411);by the Consortium desÉquipements de Calcul Intensif(CÉCI),funded by the F.R.S.-FNRS under Grant No.2.5020.11;by the Walloon Region,as well as computational resources awarded on the Belgian share of the EuroHPC LUMI supercomputer.
The conversion efficiency from charge current to spin current via the spin Hall effect is evaluated by the spin Hall ratio(SHR).Through state-of-the-art ab initio calculations involving both charge conductivity and sp...
关键词：RATIO MONOLAYER validity 
High-throughput screening of 2D materials identifies p-type monolayer WS_(2) as potential ultra-high mobility semiconductor
《npj Computational Materials》2024年第1期799-819,共21页Viet-Anh Ha Feliciano Giustino 
supported by SUPREME,one of seven centers in JUMP2.0,a Semiconductor Research Corporation(SRC)program sponsored by DARPA(HT search for 2D materials);by the Computational Materials Science program of U.S.Department of Energy,Office of Science,Basic Energy Sciences under Award DE-SC0020129(2D Fröhlich implementation and EPW software development);Computational resources were provided by the National Energy Research Scientific Computing Center(a DOE Office of Science User Facility supported under Contract No.DE-AC02-05CH11231),the Argonne Leadership Computing Facility(a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357),and the Texas Advanced Computing Center(TACC)at The University of Texas at Austin.
2D semiconductors offer a promising pathway to replace silicon in next-generation electronics.Among their many advantages,2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to...
关键词：MOBILITY MONOLAYER SEMICONDUCTORS 
Critical assessment of G_(0)W_(0) calculations for 2D materials:the example of monolayer MoS_(2)被引量：2
《npj Computational Materials》2024年第1期2442-2452,共11页Ronaldo Rodrigues Pela Cecilia Vona Sven Lubeck Ben Alex Ignacio Gonzalez Oliva Claudia Draxl 
funding from the German Research Foundation,projects 182087777(CRC HIOS)and 424709454(SPP 2196,Perovskite Semiconductors);Partial funding is appreciated from the European Union’s Horizon 2020 research and innovation program under the grant agreement No.951786(NOMAD CoE).
Two-dimensional(2D)materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications.For example,2D materials exhibit stronger electr...
关键词：MONOLAYER STARTING SINGULARITY 
Photoexcitation induced magnetic phase transition and spin dynamics in antiferromagnetic MnPS_(3) monolayer
《npj Computational Materials》2023年第1期1246-1252,共7页Yinlu Gao Xue Jiang Zhiyong Qiu Jijun Zhao 
This work was supported by the National Natural Science Foundation of China(12274050,11874097,and 91961204);The Fundamental Research Funds for the Central Universities(Grant No.DUT22LAB104,DUT22ZD103);The authors also acknowledge the Supercomputing Center of the Dalian University of Technology and Tianjin for providing computing resources.
Antiferromagnetic spin dynamics is the key issue to develop spintronic devices.We adopt ab initio nonadiabatic molecular dynamics with spin–orbit-coupling(SOC)to investigate photoinduced spin dynamics in an antiferro...
关键词：DYNAMICS EXCITATION MONOLAYER 
Dielectric tunability of magnetic properties in orthorhombic ferromagnetic monolayer CrSBr
《npj Computational Materials》2023年第1期1514-1523,共10页Alexander N.Rudenko Malte Rösner Mikhail I.Katsnelson 
The work was supported by European Research Council via Synergy Grant 854843-FASTCORR.
Monolayer CrSBr is a recently discovered semiconducting spin-3/2 ferromagnet with a Curie temperature of around 146 K.In contrast to many other known 2D magnets,the orthorhombic lattice of CrSBr gives rise to spatial ...
关键词：MONOLAYER ORTHORHOMBIC ANISOTROPY 
Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi_(2)N_(4)
《npj Computational Materials》2022年第1期1216-1222,共7页Yabei Wu Zhao Tang Weiyi Xia Weiwei Gao Fanhao Jia Yubo Zhang Wenguang Zhu Wenqing Zhang Peihong Zhang 
This work is supported in part by the National Natural Science Foundation of China(Nos.51632005,51572167,11929401,and 12104207);the National Key Research and Development Program of China(No.2017YFB0701600);Guangdong Innovative and Entrepreneurial Research Team Program(Grant No.2019ZT08C044);Shenzhen Science and Technology Program(KQTD20190929173815000);Work at UB is supported by the US National Science Foundation under Grant No.DMREF-1626967;W.Z.also acknowledges the support from the Guangdong Innovation Research Team Project(Grant No.2017ZT07C062);the Shenzhen Pengcheng-Scholarship Program.W.G.acknowledges the supports by the Fundamental Research Funds for the Central Universities,grant DUT21RC(3)033.
The electronic structure of two-dimensional(2D)materials are inherently prone to environmental perturbations,which may pose significant challenges to their applications in electronic or optoelectronic devices.A 2D mat...
关键词：DIELECTRIC protected QUASI 
Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe
《npj Computational Materials》2022年第1期1101-1109,共9页Evgeny A.Stepanov Viktor Harkov Malte Rösner Alexander I.Lichtenstein Mikhail I.Katsnelson Alexander N.Rudenko 
The work of E.A.S.was supported by the European Union’s Horizon 2020 Research and Innovation programme under the Marie Skłodowska Curie grant agreement No.839551-2DMAGICS;The work of M.I.K.,A.N.R.,and A.I.L.was supported by European Research Council via Synergy Grant 854843-FASTCORR;V.H.and A.I.L.acknowledge the support by the Cluster of Excellence“Advanced Imaging of Matter”of the Deutsche Forschungsgemeinschaft(DFG)-EXC 2056-Project No.ID390715994;E.A.S.,V.H.,and A.I.L.also acknowledge the support by North-German Supercomputing Alliance(HLRN)under the Project No.hhp00042.
Recently fabricated InSe monolayers exhibit remarkable characteristics that indicate the potential of this material to host a number of many-body phenomena.In this work,we systematically describe collective electronic...
关键词：FERROMAGNETIC CHARGE WAVE 
Electric-controlled tunable thermal switch based on Janus monolayer MoSSe
《npj Computational Materials》2022年第1期2483-2489,共7页Donghai Wei E Zhou Xiong Zheng Huimin Wang Chen Shen Hongbin Zhang Zhenzhen Qin Guangzhao Qin 
This work is supported by the National Natural Science Foundation of China(Grant Nos.52006057,51906097,11904324,12274374);the Fundamental Research Funds for the Central Universities(Grant Nos.531119200237 and 541109010001);the State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body at Hunan University(Grant No.52175013);the Natural Science Foundation of Henan Province of China(Grant No.222300420551).
The high-performance,wide-range tunable thermal switches play a significant role in the thermal management,high-power-density intelligent devices,energy systems,etc.However,traditional thermal switch components,such a...
关键词：TUNABLE thermal SWITCH 
Fragile topological band in the checkerboard antiferromagnetic monolayer FeSe被引量：1
《npj Computational Materials》2022年第1期218-222,共5页Aiyun Luo Zhida Song Gang Xu 
This work was supported by the National Key Research and Development Program of China(2018YFA0307000);the National Natural Science Foundation of China(11874022).
By means of the first-principles calculations and magnetic topological quantum chemistry,we demonstrate that the low-energy physics in the checkerboard antiferromagnetic(AFM)monolayer FeSe,very close to an AFM topolog...
关键词：TOPOLOGICAL MONOLAYER TOPOLOGY 
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