论文标题
三角硒和柜链中的第二次谐波生成和大量光伏效应
Significant Second-Harmonic Generation and Bulk Photovoltaic Effect in Trigonal Selenium and Tellurium Chains
论文作者
论文摘要
一维硒和泰瑟在螺旋状结构中结晶，因此具有引人入胜的特性。通过执行第一原理计算，我们研究了1D SE和TE的线性和非线性光学（NLO）特性，并发现两个系统都表现出明显的NLO响应。特别是，发现1D SE的第二次谐波生成系数比GAN大的7倍，甚至比散装对应物大几倍。另一方面，1d TE还产生了明显的NLO敏感性，超过了散装gan 5倍。此外，1D TE显示具有突出的线性电光系数RXXX（0）。特别是，TE链表现出较大的移位电流响应，最大值比从BATIO3获得的最大光伏响应高2倍。因此，1d SE和TE可能会在太阳能转化，电流开关等中找到潜在的应用。最后，1D SE和TE的NLO效应更强，归因于它们的一维结构，具有高各向异性，强大的共价键和孤对电子。这些发现将有助于实验的进一步研究，并寻找具有较大NLO效应的优质材料。
One-dimensional selenium and tellurium crystalize in helical chainlike structures and thus exhibit fascinating properties. By performing first-principles calculations, we have researched the linear and nonlinear optical (NLO) properties of 1D Se and Te, and find that both systems exhibit pronounced NLO responses. In particular, 1D Se is found to possess large second-harmonic generation coefficient being up to 7 times larger than that of GaN, and even is several times larger than that of the bulk counterpart. On the other hand, 1D Te also produces significant NLO susceptibility which exceeds the bulk GaN by 5 times. Furthermore, 1D Te is shown to possess prominent linear electro-optic coefficient rxxx(0). Particularly, Te chain exhibits large shift current response and the maximum is more than the maximal photovoltaic responses obtained from BaTiO3 by 2 times. Therefore, 1D Se and Te may find potential applications in solar energy conversion, electro-optical switches, and so on. Finally, much stronger NLO effects of 1D Se and Te are attributed to their one-dimensional structures with high anisotropy, strong covalent bonding and lone-pair electrons. These findings will contribute to the further study in experiments and search for excellent materials with large NLO effects.
