ZnO/Gra/Si structure to improve photoelectric properties

被引:0
作者
Li, Lin [1 ]
Zhang, Zhang [1 ]
Wang, Jianpei [1 ]
Yang, Ping [1 ]
机构
[1] Jiangsu Univ, Sch Mech Engn, Lab Adv Design Mfg & Reliabil, MEMS,NEMS,OEDS, Zhenjiang 212013, Peoples R China
基金
中国国家自然科学基金;
关键词
Optoelectronic properties; van der waals interface; Density functional theory; ZnO/Graphene/si; ZNO FILM; GRAPHENE; SI;
D O I
10.1016/j.jpcs.2024.112321
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
To enhance the interface bonding and optoelectronic properties of ZnO/Si, we employed graphene (Gra) as a buffer layer to mitigate lattice mismatch. Density functional theory (DFT) was utilized to analyze the impact of graphene insertion on the interface structure and optoelectronic properties of ZnO/Si. Our findings indicate strong covalent bonds within the ZnO/Si interface, whereas the ZnO/Gra/Si interface exhibits van der Waals interactions. Additionally, the incorporation of graphene shifts the valence band of ZnO/Gra/Si closer to the conduction band, significantly improving its conductivity. Moreover, ZnO/Gra/Si demonstrates a 74 % increase in visible light utilization compared to ZnO/Si, highlighting the substantial potential of this sandwich structure in solar cell applications.
引用
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页数:7
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共 35 条
[1]   Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface [J].
Amat, Anna ;
De Angelis, Filippo .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (30) :10662-10668
[2]   Structures and interaction energies of stacked graphene-nucleobase complexes [J].
Antony, Jens ;
Grimme, Stefan .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (19) :2722-2729
[3]   Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections [J].
Bucko, Tomas ;
Hafner, Juergen ;
Lebegue, Sebastien ;
Angyan, Janos G. .
JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (43) :11814-11824
[4]   Structural and electronic properties of Li-intercalated graphene on SiC(0001) [J].
Caffrey, Nuala M. ;
Johansson, Leif I. ;
Xia, Chao ;
Armiento, Rickard ;
Abrikosov, Igor A. ;
Jacobi, Chariya .
PHYSICAL REVIEW B, 2016, 93 (19)
[5]   The effects of porous silicon on the crystalline properties of ZnO thin films [J].
Cai, Hong ;
Shen, Honglie ;
Yin, Yugang ;
Lu, Linfeng ;
Shen, Jiancang ;
Tang, Zhengxia .
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2009, 70 (06) :967-971
[6]   Stability and electronic properties of two-dimensional silicene and germanene on graphene [J].
Cai, Yongmao ;
Chuu, Chih-Piao ;
Wei, C. M. ;
Chou, M. Y. .
PHYSICAL REVIEW B, 2013, 88 (24)
[7]   Stress analysis of ZnO film with a GaN buffer layer on sapphire substrate [J].
Key Laboratory of Semiconductor Materials Science, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China ;
不详 .
Chin. Phys. Lett., 2008, 6 (2277-2280) :2277-2280
[8]   The study of the interactions between graphene and Ge(001)/Si(001) [J].
Dabrowski, Pawel ;
Rogala, Maciej ;
Pasternak, Iwona ;
Baranowski, Jacek ;
Strupinski, Wlodzimierz ;
Kopciuszynski, Marek ;
Zdyb, Ryszard ;
Jalochowski, Mieczyslaw ;
Lutsyk, Iaroslav ;
Klusek, Zbigniew .
NANO RESEARCH, 2017, 10 (11) :3648-3661
[9]   CRYSTAL ORBITAL HAMILTON POPULATIONS (COHP) - ENERGY-RESOLVED VISUALIZATION OF CHEMICAL BONDING IN SOLIDS BASED ON DENSITY-FUNCTIONAL CALCULATIONS [J].
DRONSKOWSKI, R ;
BLOCHL, PE .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (33) :8617-8624
[10]   Noncovalent interactions between graphene sheets and in multishell (Hyper)Fullerenes [J].
Grimme, Stefan ;
Muck-Lichtenfeld, Christian ;
Antony, Jens .
JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (30) :11199-11207