Density Functional Theory Calculation of Band Gap of Iron (II) Disulfide and Tellurium
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چکیده
Iron (II) disulfide (FeS2) is a semiconductor which belongs to the space group 6 3 h T Pa . It has a cubic crystal system (primitive cubic). Iron (II) disulfide is used in Lithium metal sulfide batteries, solar photovoltaics, battery recycling and molding compounds. It has a narrow band gap value of 0.95 eV [1]. Tellurium (Te) is classified as metalloid (p-type semiconductor) and belongs to the group 16 in the periodic table known as the oxygen family. Tellurium belongs to the space group of P3121 and its crystal atoms are two folds. Tellurium is used in the steel industry and as a thermoelectric device [2-3]. It is also used in solar cells in form of Cadmium Telluride (CdTe). Tellurium has shown great promise in solar cell electric power generators and as a result production of Tellurium is in high demand. Band gap is the range of energy in a solid where there is no existence of electron states. It is the most basic property of a solid. It is a very important property which is used in the design of semiconductor devices and is also used to determine the electrical and optical properties of materials [4]. A known fact is that density AB S T R A CT
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