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Investigation of the Electronic Structures and Optical Properties of Zinc‐Blende ZnS Doped with Transition Metals From a First‐Principles Method
Author(s) -
Lu Xuefeng,
Lei Qingfeng,
Gao Xu,
Ren Junqiang,
Guo Xin,
La Peiqing
Publication year - 2018
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800106
Subject(s) - doping , band gap , microelectronics , dielectric , semiconductor , photoelectric effect , materials science , absorption spectroscopy , absorption (acoustics) , atomic electron transition , condensed matter physics , zinc , optoelectronics , spectral line , optics , physics , astronomy , composite material , metallurgy
Based on first‐principles with the generalized gradient approximation (GGA) of the Perdew–Burke–Ernzerhof (PBE) form, the authors carry out systematic investigations regarding the electronic structures and optical properties of zinc‐blende (ZB) ZnS doped with six types of transition metals. The Cd‐doped system has greater structural stability with a lower formation energy of 0.526 eV compared to other systems. Additionally, the band structures of systems are employed to show the superior semiconductor capacity of Mo‐ and Pt‐doped systems with decreased band gaps ( E G ) of 0.978 eV and 0.843 eV, which are smaller than those of the pure system and others. Moreover, charge difference density maps show that the covalent properties of MoS and PtS bonds are enhanced by exposing the electron‐deficient region. Meantime, optical properties, including absorption and reflectivity spectra, dielectric constant, and loss function, are introduced to reveal that the absorption spectra curves reach the lowest absorption peak of 2.375 × 10 5 cm −1 at 7.227 eV for the Mo‐doped system, in which the system exhibits a relatively negative reflectivity spectrum and dielectric loss that is expected in the solar cell industry, predicting its broad scope of application prospects in the photoelectric and microelectronic device fields.