▎ 摘　　要

Based on graphene, a new class of second-order nonlinear optical(NLO) material, the lithium salt of NH2-substituted graphene nanoribbon with the twofold donor(D)/acceptor(A) mode, was reported. Eight stable 2Li-2NH(2)-GNR lithium salts, especially cis lithium salts, display considerably large beta(0) values. The combination of NH2-substituting and cis Li-doping makes beta(0) greatly increased from 0(GNR) to 1.2x10(5)-2.9x10(5) a.u.(cis-2Li-2NH(2)-GNRs). Our largest beta(0) value(2.9x10(5) a.u.) for cis-2Li-1,3-2NH(2)-AGNR is comparable to the record value of 1.7x10(5) a.u. for a long donor-acceptor polyene.