用自洽场分子轨道从头算方法(ab initio)计算研究了氢化非晶硅α—Si:H中Si—H,Si—(H_2)—Si及Si—H—Si等键合构型,并与Johnson,Adler等人的多重散射X_α法计算作了比较。研究表明氢化可饱和α—Si:H中的悬挂键和应力键等缺陷,并使能隙中的电子态消除。分子态的氢与原子态的氢均能与两个处在应力状态的硅原子形成三中心键,而使缺陷得到补偿。 The bonding configurations of Si-H, Si- (H 2) -Si and Si-H-Si in hydrogenated amorphous silicon α-Si: H were studied by using ab initio method. Comparisons with Johnson and Adler et al.’s Multiple Scattering X_α method. Studies have shown that hydride can saturate α-Si: H in dangling bonds and stress bonds and other defects, and to enable electronic state elimination in the gap. Both molecular hydrogen and atomic hydrogen can form three central bonds with two silicon atoms in the stress state, and the defects can be compensated.