Ag[TeO(OH)]: a nonlinear optical tellurate with balanced comprehensive performance

Nonlinear optical (NLO) crystals are crucial components in all-solid-state lasers because they expand the wavelengths of existing laser sources through laser frequency conversion. In this work, Ag 2 [TeO 2 (OH) 4 ] was identified in tellurates using the first-principles high-throughput screening pipeline for NLO materials (FHSP-NLO). The material was successfully produced via mild aqueous solution synthesis conditions, and a single crystal of 8 × 4 × 4 mm 3 in size was obtained. Ag 2 [TeO 2 (OH) 4 ] is one of the few materials that contains the [TeO 2 (OH) 4 ] 2− anionic group and belongs to the non-centrosymmetric (NCS) space group. Ag 2 [TeO 2 (OH) 4 ] exhibited balanced comprehensive performances, including a large second harmonic generation (SHG) response of about 0.84 × AgGaS 2 (AGS), moderate band gap (2.73 eV) and large birefringence (0.106@1064 nm). First-principles studies revealed that the dominant units that contribute to the crystal's linear and nonlinear optical properties are Ag atoms and TeO 2 (OH) 4 groups. A single crystal of Ag 2 [TeO 2 (OH) 4 ] with size of 8 × 4 × 4 mm 3 was obtained, which exhibits balanced comprehensive performances, including a large second-harmonic generation response of 0.84 × AgGaS 2 and large birefringence of 0.106@1064 nm.