Growth behavior and electronic properties of Ge_(n+1) and AsGe_n(n = 1–20) clusters: a DFT study

作     者：M.Benaida K.E.Aiadi S.Mahtout S.Djaadi W.Rammal M.Harb 

作者机构：Laboratoire de Développement des Energies Nouvelles et Renouvelables en Zones Aride Université de Ouargla Laboratoire de Physique Théorique Faculté des Sciences Exactes Université de Bejaia Faculty of Sciences Lebanese University KAUST Catalysis Center (KCC) Physical Sciences and Engineering Division (PSE) King Abdullah University of Science and Technology (KAUST) 

出 版 物：《Journal of Semiconductors》 (半导体学报（英文版）)

年 卷 期：2019年第40卷第3期

页      面：9-17页

核心收录：

学科分类：0808[工学-电气工程] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

主　　题：density functional theory As–Ge clusters structural properties electronic properties 

摘      要：We present a systematic computational study based on the density functional theory(DFT) aiming to high light the possible effects of one As doping atom on the structural, energetic, and electronic properties of different isomers of Ge_(n+1) clusters with n = 1–20 atoms. By considering a large number of structures for each cluster size, the lowest-energy isomers are determined. The lowest-energy isomers reveal three-dimensional structures starting from n = 5. Their relative stability versus atomic size is examined based on the calculated binding energy, fragmentation energy, and second-order difference of energy. Doping Ge_(n+1) clusters with one As atom does not improve their stability. The electronic properties as a function of the atomic size are also discussed from the calculated HOMO–LUMO energy gap, vertical ionization potential, vertical electron affinity, and chemical hardness. The obtained results are significantly affected by the inclusion of one As atom into a Gen cluster.