相关论文: Electronic and Structural Properties of Janus SMoS…
In the quest of new thermoelectric (TE) materials with high power factors, full-Heusler compounds having flat band are found to be promising candidates. In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJ for the…
In this work from first-principles simulations we investigate bilayer van der Waals heterostructures (vdWh) of emerging 2-dimensional (2D) optical materials SnS 2 and SnSe 2 with monolayer InSe. With density functional theory (DFT)…
Many monolayer transition metal dichalcogenides, including MoS$_2$, MoSe$_2$, WS$_2$, and WSe$_2$, are direct bandgap two-dimensional (2D) semiconductors with sharp optical resonances at excitonic bound state frequencies. Recent experiments…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
Two-dimensional (2D) Janus transitional metal dichalcogenides (TMDCs) have great potential for photocatalytic water splitting due to their novel properties induced by the unique out-of-plane asymmetric structures. Here, we systematically…
We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…
We systematically investigated the phonon and electron transport properties of monolayer InSe and its Janus derivatives including monolayer In2SSe and In2SeTe by first-principles calculations. The breaking of mirror symmetry produce a…
Two-dimensional (2D) materials have garnered considerable attention as an emerging thermoelectric (TE) material owing to their unique density of state (DOS) near the Fermi level. We investigate the TE performance of Janus $\beta$-PdXY…
Due to their combination of mechanical stiffness and flexibility, two-dimensional (2D) materials have received significant interest as potential electromechanical materials. Flexoelectricity is an electromechanical coupling between strain…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were…
Point defects, often formed during the growth of Janus MoSSe, act as built-in scatterers and affect carrier transport in electronic devices based on Janus MoSSe. In this study, we employ first-principles calculations to investigate the…
We performed density functional theory (DFT) calculations for a bi-layered heterostructure combining a graphene layer with a MoS2 layer with and without intercalated Li atoms. Our calculations demonstrate the importance of the van der Waals…
The presence of elemental vacancies in materials is inevitable according to statistical thermodynamics, which will decide the chemical and physical properties of the investigated system. However, the controlled manipulation of vacancies for…
The density of states (DoS), $\varrho(E)$, of graphene is investigated numerically and within the self-consistent T-matrix approximation (SCTMA) in the presence of vacancies within the tight binding model. The focus is on compensated…
The attachment of redox active molecules to transition metal dichalcogenides (TMDs), such as MoS2, constitutes a promising approach for designing electrochemically switchable devices through the control of the material charge/spin transport…
High quality electrical contact to semiconducting transition metal dichalcogenides (TMDCs) such as $MoS_2$ is key to unlocking their unique electronic and optoelectronic properties for fundamental research and device applications. Despite…
Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 $^\circ$C…
Two-dimensional (2D) Janus Transition Metal Dichalcogenides (TMDs) have attracted much interest due to their exciting quantum properties arising from their unique two-faced structure, broken-mirror symmetry, and consequent colossal…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…