en Study of Optical Properties of Single-layer Molybdenum disulfide by Tight Binding Method تخصصی Special پژوهشي Research <p>In this research, band structure and band gap energy of molybdenum disulfide is simulated by tight binding method. For this purpose, we assumed <img alt="AWT IMAGE" height="25" src="file:///C:UsersdellAppDataLocalTempmsohtmlclip11clip_image002.gif" width="89" >orbitals of Mo atom and <img alt="AWT IMAGE" height="23" src="file:///C:UsersdellAppDataLocalTempmsohtmlclip11clip_image004.gif" width="61" >orbitals of S atom to describe the near conductance and valence band states. The direct band gap, obtained by the nearest neighbor approximation, is equal to 1.85 eV. We used a semi classical approach by exploiting Hamiltonian matrix and perturbation theory to investigate the optical properties of single-layer MoS_{<font size="2">2</font>}. Optical parameters such as imaginary and real part of dielectric function have been calculated via kramers-kronig transformation and the electron energy loss spectrum calculated and compared with experimental as well as first principle calculations. The numerical analysis in this paper has been carried out by coding in MATLAB. These studies are important since the monolayer MoS_{<font size="2">2</font>} has been envisaged for applications in the optoelectronic devices such as photo detectors, solar cells and light emitting diodes.</p> <p>In this research, band structure and band gap energy of molybdenum disulfide is simulated by tight binding method. For this purpose, we assumed <img alt="AWT IMAGE" height="25" src="file:///C:UsersdellAppDataLocalTempmsohtmlclip11clip_image002.gif" width="89" >orbitals of Mo atom and <img alt="AWT IMAGE" height="23" src="file:///C:UsersdellAppDataLocalTempmsohtmlclip11clip_image004.gif" width="61" >orbitals of S atom to describe the near conductance and valence band states. The direct band gap, obtained by the nearest neighbor approximation, is equal to 1.85 eV. We used a semi classical approach by exploiting Hamiltonian matrix and perturbation theory to investigate the optical properties of single-layer MoS_{<font size="2">2</font>}. Optical parameters such as imaginary and real part of dielectric function have been calculated via kramers-kronig transformation and the electron energy loss spectrum calculated and compared with experimental as well as first principle calculations. The numerical analysis in this paper has been carried out by coding in MATLAB. These studies are important since the monolayer MoS_{<font size="2">2</font>} has been envisaged for applications in the optoelectronic devices such as photo detectors, solar cells and light emitting diodes.</p> Molybdenum disulfide, optical properties, dielectric function Molybdenum disulfide, optical properties, dielectric function 818 821 http://opsi.ir/browse.php?a_code=A-10-1-908&slc_lang=en&sid=1 maryam nayeri maryam nayeri nayeri@iauyazd.ac.ir 10031947532846004161 10031947532846004161 No Department of Electrical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran. Department of Electrical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran. morteza fathi pour morteza fathi pour mfathi@ut.ac.ir 10031947532846004162 10031947532846004162 No School of Electrical and Computer Engineering, University of Tehran, Tehran, Iran School of Electrical and Computer Engineering, University of Tehran, Tehran, Iran arash Yazdanpanah Goharrizi arash Yazdanpanah Goharrizi ar_yazdanpanah@sbu.ac.ir 10031947532846004163 10031947532846004163 Yes Faculty of Electrical Engineering, ShahidBeheshti University, Tehran, Iran. Faculty of Electrical Engineering, ShahidBeheshti University, Tehran, Iran.