Infrared, visible and ultraviolet absorptions of transition metal doped ZnS crystals with spin-polarized bands

Journal Article · Tue Mar 15 00:00:00 EDT 2011 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2010.11.026· OSTI ID:21504052

Zhang, J H ^[1]; Cao, J X ^[1]; Zhang, Y L ^[2]

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1. Department of Physics and Institute for Nanophysics and Rare-earth Luminescence, Xiangtan University, Xiangtan 411105 (China)
2. Department of Physics, Zhejiang University, Hangzhou 310027 (China)

The formation energies, electronic structures and optical properties of TM:ZnS systems (TM=Cr{sup 2+}, Mn{sup 2+}, Fe{sup 2+}, Co{sup 2+} and Ni{sup 2+}) are investigated by using the first principles method. It is found that the wurtzite and zinc-blende structures have about the same stability, and thus can coexist in the TM:ZnS system. From the wurtzite TM:ZnS, especially, a partially filled intermediate band (IB) is obtained at TM=Cr{sup 2+}, Ni{sup 2+} and Fe{sup 2+}, while it is absent at TM=Mn{sup 2+} and Co{sup 2+}. The additional absorptions are obtained in infrared, visible and ultraviolet (UV) regions, due to the completely spin-polarized IB at Fermi level. The results are very helpful for both the designs and applications of TM:ZnS opto-electronics devices, such as solar-cell prototype. -- Graphical abstract: Absorption coefficients of w-TM{sub x}Zn{sub 1-x}S crystals (TM=Cr{sup 2+}, Mn{sup 2+}, Fe{sup 2+}, Co{sup 2+} and Ni{sup 2+}) at x=0.028. The results may be helpful for the design and applications of TM:ZnS devices, especially for the new high efficiency solar-cell prototype, UV detector and UV LEDs. Display Omitted Research highlights: > It is found that the wurtzite and zinc-blende structures can coexist in TM:ZnS. > An intermediate band is obtained in TM:ZnS at TM=Cr{sup 2+}, Ni{sup 2+} and Fe{sup 2+}. > The absorption coefficients are obtained in infrared, visible and ultraviolet regions.

• OSTI ID: 21504052
• Journal Information: Journal of Solid State Chemistry, Vol. 184, Issue 3; Other Information: DOI: 10.1016/j.jssc.2010.11.026; PII: S0022-4596(10)00538-4; Copyright (c) 2010 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; ISSN 0022-4596
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CHROMIUM IONS
COBALT IONS
CRYSTALS
DENSITY FUNCTIONAL METHOD
DOPED MATERIALS
ELECTRONIC STRUCTURE
ENERGY ABSORPTION
FERMI LEVEL
FORMATION HEAT
IRON IONS
MANGANESE IONS
NICKEL IONS
OPTICAL PROPERTIES
QUANTUM EFFICIENCY
SOLAR CELLS
SPIN ORIENTATION
STABILITY
ZINC SULFIDES
ABSORPTION
CALCULATION METHODS
CHALCOGENIDES
CHARGED PARTICLES
DIRECT ENERGY CONVERTERS
EFFICIENCY
ENERGY LEVELS
ENTHALPY
EQUIPMENT
INORGANIC PHOSPHORS
IONS
MATERIALS
ORIENTATION
PHOSPHORS
PHOTOELECTRIC CELLS
PHOTOVOLTAIC CELLS
PHYSICAL PROPERTIES
REACTION HEAT
SOLAR EQUIPMENT
SORPTION
SULFIDES
SULFUR COMPOUNDS
THERMODYNAMIC PROPERTIES
VARIATIONAL METHODS
ZINC COMPOUNDS