Sake Wang

Magnetism in transition metal-substituted germanane: A search for room temperature spintronic devices

Using first-principles calculations, we investigated the geometric structure, binding energy, and magnetic behavior of monolayer germanane substitutional doped with transition metals. Our work demonstrates that germanane with single vacancy forms strong bonds with all studied impurity atoms. Magnetism is observed for Ti, V, Cr, Mn, Fe, and Ni doping. Doping of Ti and Mn atoms results in half-metallic properties, while doping of Cr results in dilute magnetic semiconducting state. We estimate a Curie temperature of about 735 K for Mn-substituted system in the mean-field approximation at impurity concentration 5.56%. Furthermore, when increasing the impurity concentration to 12.5%, Curie temperatures of Ti and Mn-substituted systems are 290 and 1120 K, respectively. Our studies demonstrate the potential of Ti and Mn-substituted germanane for room temperature spintronic devices.

Electronic properties of Janus silicene: new direct band gap semiconductors

Using first-principles calculations, we propose a new class of materials, Janus silicene, which is silicene asymmetrically functionalized with hydrogen and halogen atoms. Formation energies and phonon dispersion indicated that all the Janus silicene systems exhibit good kinetic stability. As compared to silicane, all Janus silicene systems are direct band gap semiconductors. The band gap of Janus silicene can take any value between 1.91 and 2.66 eV by carefully tuning the chemical composition of the adatoms. In addition, biaxial elastic strain can further reduce the band gap to 1.11 eV (under a biaxial tensile strain up to 10%). According to moderate direct band gap, these materials demonstrate potential applications in optoelectronics, exhibiting a very wide spectral range, and they are expected to be highly stable under ambient conditions.

First principles study of silicene symmetrically and asymmetrically functionalized with halogen atoms

Using first principles calculations with the hybrid exchange–correlation functional, we systematically investigated the structural and electronic properties of silicene symmetrically and asymmetrically (Janus) decorated with halogen elements. The calculations show that all the functionalized systems are direct-band-gap semiconductors. Even more remarkable, by carefully selecting the adsorption adatoms on silicene and applying elastic tensile strain, a direct-band-gap semiconductor with any value between 0.98 and 2.13 eV can be obtained. The formation energies indicate that all the silicene derivatives should be formed experimentally. The present study suggests a rather practical way for gap opening and modulation of silicene.

Electronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide

The structural, electronic, and optical properties of heterostructures formed by transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se) and graphene-like zinc oxide (ZnO) were investigated using first-principles calculations. The interlayer interaction in all heterostructures was characterized by van der Waals forces. Type-II band alignment occurs at the MoS2/ZnO and WS2/ZnO interfaces, together with the large built-in electric field across the interface, suggesting effective photogenerated-charge separation. Meanwhile, type-I band alignment occurs at the MoSe2/ZnO and WSe2/ZnO interfaces. Moreover, all heterostructures exhibit excellent optical absorption in the visible and infrared regions, which is vital for optical applications.