研究目的
To investigate the optoelectronic properties of MoS2/Hg0.33Cd0.66Te heterostructure for tuning the optical absorption in visible region for application in solar cells and other optoelectronic devices.
研究成果
The MoS2/Hg0.33Cd0.66Te heterostructure exhibits high absorption coefficient in the visible region, making it suitable for application in solar cells and other optoelectronic devices. The heterostructure shows a red-shift phenomenon and semi-metallic or negligible indirect bandgap creation, which are advantageous for solar cell absorbers.
研究不足
The study is based on computational simulations and lacks experimental validation. The practical application of the heterostructure in solar cells may face challenges related to material synthesis and device fabrication.
1:Experimental Design and Method Selection:
Density functional theory (DFT) based simulations are performed on Atomistix Tool Kit (ATK) for calculating the electronic and optical properties of MoS2/Hg
2:33Cd66Te heterostructure. Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhofer (PBE) is used for representing the exchange correlation energy of the many body system. Sample Selection and Data Sources:
The heterostructure has MoS2 and Hg
3:33Cd66Te separation of 854 ? along z-axis. List of Experimental Equipment and Materials:
Atomistix Tool Kit (ATK) software is used for simulations.
4:Experimental Procedures and Operational Workflow:
All atomic positions are relaxed with force tolerance
5:05 eV/? using LBFGS algorithm to obtain optimized geometry. K-point sampling of 9 × 9 × 9 in x-y-z directions with Monkhorst-Pack Scheme is used along with mesh cut-off energy of 150 Ry. Data Analysis Methods:
The band gap of Hg1-xCdxTe is calculated using a specific formula. The susceptibility tensor is calculated using the Kubo-Greenwood formula.
独家科研数据包,助您复现前沿成果,加速创新突破
获取完整内容