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One-dimensional selenium and tellurium crystalize in helical chainlikestructures and thus exhibit fascinating properties. By performingfirst-principles calculations, we have researched the linear and nonlinearoptical (NLO) properties of 1D Se and Te, and find that both systems exhibitpronounced NLO responses. In particular, 1D Se is found to possess largesecond-harmonic generation coefficient being up to 7 times larger than that ofGaN, and even is several times larger than that of the bulk counterpart. On theother hand, 1D Te also produces significant NLO susceptibility which exceedsthe bulk GaN by 5 times. Furthermore, 1D Te is shown to possess prominentlinear electro-optic coefficient rxxx(0). Particularly, Te chain exhibits largeshift current response and the maximum is more than the maximal photovoltaicresponses obtained from BaTiO3 by 2 times. Therefore, 1D Se and Te may findpotential applications in solar energy conversion, electro-optical switches,and so on. Finally, much stronger NLO effects of 1D Se and Te are attributed totheir one-dimensional structures with high anisotropy, strong covalent bondingand lone-pair electrons. These findings will contribute to the further study inexperiments and search for excellent materials with large NLO effects.

Significant Second-Harmonic Generation and Bulk Photovoltaic Effect in Trigonal Selenium and Tellurium Chains