ELECTRONIC_STRUCTURE

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General theory for designing phonon transport in alloyed/doped materials
《Science China(Physics,Mechanics & Astronomy)》2024年第12期133-140,共8页Chenhan Liu Chao Wu Wei Liu Yunshan Zhao Gang Zhang Hongmin Yang Yunfei Chen 
supported by the National Natural Science Foundation of China(Grant No.52206092);the Natural Science Foundation of Jiangsu Province(Grant No.BK20210565);the Department of Science and Technology of Jiangsu Province(Grant No.BK20220032);funded by Nanjing Science and Technology Innovation Project for Overseas Students;“Shuangchuang”Doctor program of Jiangsu Province(Grant No.JSSCBS20210315);supported by the Big Data Computing Center of Southeast University;the Scientific Computing Center of Nanjing Normal University。
Alloying/doping is a widely used technique for improving the electrical,mechanical,and optical properties of materials.However,this technology induces significant distortions in the lattice structure,mass distribution...
关键词：phonon transport alloyed/doped materials crystal symmetry lattice contraction electronic structure 
Unveiling structural features and mechanical properties of amorphous Si_(2)BC_(3)N by density functional theory
《Journal of Materials Science & Technology》2023年第8期103-112,共10页Yuchen Liu Yu Zhou Dechang Jia Zhihua Yang Daxin Li Bin Liu 
This work was financially supported by the National Natu-ral Science Foundation of China(Nos.52002092,51832002,and 52172071);the Program for Professor of Special Appointment(East-ern Scholar)at Shanghai Institutions of Higher Learning(No.GZ2020012);Key Research Project of Zhejiang Laboratory(No.2021PE0AC02);Heilong Jiang Natural Science Fund for Young Scholars(No.YQ2021E017)。
The atomic structural features and the mechanical properties of the Si_(2)BC_(3)N are investigated employ-ing ab-initio calculations.The chemical bonding types and their proportion are clarified.The tetrahedral and tr...
关键词：Amorphous SiBCN Ab-initio calculations Atomic structure Electronic structure Mechanical properties 
Tune the electronic structure of MoS_(2)homojunction for broadband photodetection被引量：2
《Journal of Materials Science & Technology》2022年第24期61-68,共8页Rui Tao Xianlin Qu Zegao Wang Fang Li Lei Yang Jiheng Li Dan Wang Kun Zheng Mingdong Dong 
financially supported by the National Natural Science Foundation of China(No.52002254);the Sichuan Science and Technology Foundation(Nos.2020YJ0262,2021YFH0127);the Chunhui plan of Ministry of Education;the Fundamental Research Funds for the Central Universities(No.YJ201893);the Open-Foundation of Key Laboratory of Laser Device Technology;the China North Industries Group Corporation Limited(No.KLLDT202104);State Key Lab of Advanced Metals and Materials(No.2019-Z03)。
Due to the weak absorption and low light-matter interaction of MoS_(2),intrinsic MoS_(2)photodetector usually has low photoresponse,thus limiting its real application.Herein,MoS_(2)homojunction was constructed by usin...
关键词：Molybdenum disulfide P-type doping HOMOJUNCTION PHOTORESPONSE TUNABILITY 
Vacuum deposited film growth,morphology and interfacial electronic structures of 2,7-dioctyl[1]benzothieno[3,2-b]benzothiophene(C8-BTBT)
《Journal of Central South University》2022年第4期1041-1061,共21页WEI Jun-hua NIU Dong-mei GAO Yong-li 
Project(2017YFA0206602)supported in part by the National Key Research and Development Program of China。
Interfaces play critical roles in electronic devices and provide great diversity of film morphology and device performance.We retrospect the substrate mediated vacuum film growth of benchmark high mobility material 2,...
关键词：interface film morphology packing configuration growth mode electronic structure chemical reaction interface dipole 
Hybrid 1D/2D heterostructure with electronic structure engineering toward high-sensitivity and polarization-dependent photodetector被引量：1
《Science China Materials》2022年第3期732-740,共9页Yuchen Zhou Lixiang Han Qiqi Song Wei Gao Mengmeng Yang Zhaoqiang Zheng Le Huang Jiandong Yao Jingbo Li 
supported by the National Natural Science Foundation of China(61805044,62004071 and 11674310);the Key Platforms and Research Projects of Department of Education of Guangdong Province(2018KTSCX050);Guangdong Provincial Key Laboratory of Information Photonics Technology(2020B121201011);"The Pearl River Talent Recruitment Program"(2019ZT08X639)。
The widespread application of photodetectors has triggered an urgent need for high-sensitivity and polarization-dependent photodetection.In this field,the two-dimensional(2D)tungsten disulfide(WS_(2))exhibits intrigui...
关键词：hybrid heterostructure electronic structure engineering PHOTODETECTOR anisotropic photodetection 
Effect of Zn doping on electronic structure and optical properties zincblende GaN(A DFT+U insight)被引量：1
《Communications in Theoretical Physics》2021年第3期139-147,共9页Muhammad Junaid Iqbal Khan Zarfishan Kanwal Masood Yousaf Hamid Ullah Javed Ahmad Abid Latif Yong-Han Shin Ata Ur Rahman Khalid 
The development of new materials,having exceptional properties in comparison to existing materials is highly required for bringing advancement in electronic and optoelectronic technologies.Keeping this fact,we investi...
关键词：density functional theory(DFT) OPTOELECTRONICS Ⅲ-Ⅴsemiconductors optical properties electronic properties structural properties 
Electronic structure and optical properties of Ge-and F-doped α-Ga2O3:First-principles investigations被引量：2
《Chinese Physics B》2020年第12期402-407,共6页Ti-Kang Shu Rui-Xia Miao San-Dong Guo Shao-Qing Wang Chen-He Zhao Xue-Lan Zhang 
Project supported by the National Natural Science Foundation of China(Grant No.51302215);the Natural Science Basic Research Program of Shaanxi Province,China(Grant Nos.2018JQ6084 and 2019JQ-860).
The prospect ofα-Ga2O3 in optical and electrical devices application is fascinating.In order to obtain better performance,Ge and F elements with similar electronegativity and atomic size are selected as dopants.Based...
关键词：DFT GGA+U calculation method α-Ga2O3 DOPING 
Influence of transition metals(Sc,Ti,V,Cr,and Mn)doping on magnetism of CdS
《Chinese Physics B》2020年第11期485-491,共7页Zhongqiang Suo Jianfeng Dai Shanshan Gao Haoran Gao 
Project supported by the National Natural Science Foundation of China (Grant No. 11664023);the Hong Liu First-class Disciplines Development Program of Lanzhou University of Technology;State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals of China
The influence of transition metals(Sc,Ti,V,Cr,and Mn)doping at different distances on the magnetism of CdS is studied by using generalized gradient approximation combined with Hubbard U in the VASP package.The results...
关键词：transition metals doping electronic structure MAGNETISM CDS Curie temperature 
First principles study of the electronic structure and photovoltaic properties ofβ-CuGaO2 with MBJ+U approach
《Journal of Semiconductors》2020年第10期21-24,共4页Guoping Luo Yingmei Bian Ruifeng Wu Guoxia Lai Xiangfu Xu Weiwei Zhang Xingyuan Chen 
supported by the NSFC(Grant No.11547201);Natural Science Foundation of Guangdong Province,China(Grant No.2017A030307008);Natural Science Basic Research Program of Shaanxi(Program No.2019JQ-380);Natural Science Foundation of Guangdong Petrochemical University of Technology,China(Grant No.2017rc20)。
Based on the density functional theory,the energy band and electronic structure ofβ-CuGaO2 are calculated by the modified Becke-Johnson plus an on-site Coulomb U(MBJ+U)approach in this paper.The calculated results sh...
关键词：first principles β-CuGaO2 electronic structure photovoltaic properties 
Using the Hg_xMg_(1-x)Te ternary compound as a room temperature photodetector: The electronic structure, charge transport, and response function of the energetic electromagnetic radiation
《Chinese Physics B》2018年第5期143-149,共7页Ghasemi Hasan Mokhtari Ali 
the support of Shahrekord University under project number 230689
In the present work, firstly, a first-principles study of the structural, electronic, and electron transport properties of the HgxMg1-xTe（HMT） ternary compound is performed using the ABINIT package and the results a...
关键词：band gap charge-carrier transport PHOTODETECTOR density functional theory 
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