First-principles calculations of nitrogen-doped antimony triselenide: A prospective material for solar cells and infrared optoelectronic devices
Sajid-ur- Rehman1,2,8, Faheem K. Butt3,4(), Chuanbo Li1,5(), Bakhtiar Ul Haq6,7, Zeeshan Tariq1,2, F. Aleem8
1. State Key Laboratory on Integrated Optoelectronics, Institute of Semiconductors, Chinese Academy of Sciences; College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 100083, China 2. University of Chinese Academy of Sciences, Beijing 100049, China 3. Department of Physics, Division of Science and Technology, University of Education, College Road, Township, Lahore 54770, Pakistan 4. Physik-Department, ECS, Technische Universität München, James-Franck-Str. 1, D-85748 Garching, Germany 5. School of Science, Minzu University of China, Beijing 100081, China 6. Advanced Functional Materials & Optoelectronics Laboratory (AFMOL), Department of Physics, Faculty of Science, King Khalid University, P.O. Box 9004, Abha, Saudi Arabia 7. Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia 8. Department of Physics, The University of Lahore, 1-Km Raiwind Road, Lahore 53700, Pakistan
This study is focused on calculation of the electronic structure and optical properties of non-metal doped Sb2Se3 using the first-principles method. One and two N atoms are introduced to Sb and Se sites in a Sb2Se3 crystal. When one and two N atoms are introduced into the Sb2Se3 lattice at Sb sites, the electronic structure shows that the doping significantly modifies the bandgap of Sb2Se3 from 1.11 eV to 0.787 and 0.685 eV, respectively. When N atoms are introduced to Se sites, the material shows a metallic behavior. The static dielectric constants ε1(0) for Sb16Se24, Sb15N1Se24, Sb14N2Se24, Sb16Se23N1, and Sb16Se22N2 are 14.84, 15.54, 15.02, 18.9, and 39.29, respectively. The calculated values of the refractive index n(0) for Sb16Se24, Sb15N1Se24, Sb14N2Se24, Sb16Se23N1, and Sb16Se22N2 are 3.83, 3.92, 3.86, 4.33, and 6.21, respectively. The optical absorbance and optical conductivity curves of the crystal for N-doping at Sb sites show a significant redshift towards the short-wave infrared spectral region as compared to N-doping at Se sites. The modulation of the static refractive index and static dielectric constant is mainly dependent on the doping level. The optical properties and bandgap narrowing effect suggest that the N-doped Sb2Se3is a promising new semiconductor and can be a replacement for GaSb due to its very similar bandgap and low cost.
Corresponding Author(s):
Faheem K. Butt,Chuanbo Li
引用本文:
. [J]. Frontiers of Physics, 2018, 13(3): 137805.
Sajid-ur- Rehman, Faheem K. Butt, Chuanbo Li, Bakhtiar Ul Haq, Zeeshan Tariq, F. Aleem. First-principles calculations of nitrogen-doped antimony triselenide: A prospective material for solar cells and infrared optoelectronic devices. Front. Phys. , 2018, 13(3): 137805.
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