期刊:Nanoscale [The Royal Society of Chemistry] 日期:2021-01-01卷期号:13 (10): 5479-5488被引量:68
标识
DOI:10.1039/d0nr09146d
摘要
The band gap/work function difference between PBE and HSE06 is 26%–101%/4%–18%, implying HSE06 level calculation is highly required. The photon energy-dependent second-order non-linear coefficients indicate extraordinary SHG response fromMA2Z4.