New Janus structure photocatalyst having widely tunable electronic and optical properties with strain engineering
New Janus structure photocatalyst having widely tunable electronic and optical properties with strain engineering
复制标题
DOI：
10.1016/j.jmst.2022.12.076
复制
发表时间：
2023-03
期刊：
影响因子：
--
通讯作者：
S. Matta;Ting Liao;S. Russo
中科院分区：
文献类型：
--
作者：
S. Matta;Ting Liao;S. Russo
利用太阳能光电化学分解水，产生氧气和氢气是清洁燃料生产工艺之一。受 Janus 结构表面相关特性的启发，采用密度泛函理论 (DFT) 方法对新设计的 Janus 单层硅磷砷化物 (SiPA) 进行了分析。混合交换相关函数 (HSE06) 与基于 Wannier90 的 SiPA 电子和光学特性分析相结合，表明它可以充当光催化剂。 SiPA 的间接带隙为 1.88 eV，吸收可见光范围为 350 至 500 nm。声子谱证实了动态稳定性。激子结合能用 GW/BSE 方法计算。电子带边缘位置位于 -5.75 和 -4.43 eV，完美跨越水氧化还原电位。有趣的是，应变应用改变了带隙并且还非均匀地加宽了吸收带。一系列采用 IV-V 族元素的新型光催化剂设计在水分解、光伏和窄带隙半导体（光电子）应用方面具有广阔的前景，可能是可行的。
Photoelectrochemical water splitting using solar energy, generating oxygen and hydrogen is one of the clean fuel production processes. Inspired by surface-dependent characteristics of Janus structures, a newly designed Janus monolayer Silicon Phosphorous Arsenide (SiPAs) was analyzed with Density Functional Theory (DFT) methods. Hybrid exchange-correlation functional (HSE06) combined with Wannier90-based analysis for electronic and optical properties of SiPAs reveals that it can act as a photocatalyst. SiPAs show an indirect bandgap of 1.88 eV, absorbing visible light range is 350 to 500 nm. The phonon spectrum confirms dynamic stability. The exciton binding energy is computed with GW/BSE methods. The electronic band edge positions are at -5.75 and -4.43 eV, perfectly straddling the water redox potentials. Interestingly the strain application modifies the bandgap and also non-homogenously widens the absorption band. A novel range of photocatalyst designs with Group IV-V elements with great promise for water-splitting, photovoltaic, and narrow bandgap semiconductor (optoelectronics) applications may be feasible.