Mohammad Noor-A-Alam

First principles study of a SnS2/graphene heterostructure: a promising anode material for rechargeable Na ion batteries

Properties such as the high binding energy of the Na adatom, high charge storage capacity, low half-cell voltage, and low activation energy barrier for Na diffusion render monolayer SnS2 a suitable anode material for rechargeable sodium ion batteries. However, the large expansion of the pristine monolayer SnS2 during sodiation and its high band gap, which is a barrier to the free flow of electrons, limit its practical use in batteries. These limitations can be adequately overcome by making a SnS2/graphene heterostructure. The graphene layer of the heterostructure prevents the SnS2 layer from expanding during sodiation and enhances its electrical conductivity, while the SnS2 monolayer makes Na atoms bind tightly. Even though the energy barrier for Na diffusion is increased by the heterostructure, it still competes with popular anode materials for Li and Na ion batteries. The combination of abundant and low-cost carbon, SnS2, and Na has high potential as an efficient commercial anode material for non-toxic rechargeable Na ion batteries.

Hydrogen and fluorine co-decorated silicene: A first principles study of piezoelectric properties

A low-buckled silicene monolayer being centrosymmetric like graphene, in contrast to a piezoelectric hexagonal boron nitride (h-BN), is not intrinsically piezoelectric. However, based on first principles calculations, we show that chemical co-decoration of hydrogen (H) and fluorine (F) on opposite sides of silicene (i.e., one side is decorated with H, while the other one is with F) breaks the centrosymmetry. Redistributing the charge density due to the electronegativity difference between the atoms, non-centrosymmetric co-decoration induces an out-of-plane dipolar polarization and concomitant piezoelectricity into non-piezoelectric silicene monolayer. Our piezoelectric coefficients are comparable with other known two-dimensional piezoelectric materials (e.g., hydrofluorinated graphene/h-BN) and some bulk semiconductors, such as wurtzite GaN and wurtzite BN. Moreover, because of silicenes lower elastic constants compared to graphene or h-BN, piezoelectric strain constants are found significantly larger than those of hydrofluorinated graphene/h-BN. We also predict that a wide range of band gaps with an average of 2.52 eV can be opened in a low-buckled gapless semi-metallic silicene monolayer by co-decoration of H and F atoms on the surface.

Piezoelectric enhancement by surface effect in hydrofluorinated graphene bilayer

We investigated the piezoelectricity of dipolar hydrofluorinated graphene (C2HF)n multilayers with first-principles calculations. Our results reveal that the dipole moment decreases as the number of layers increases, because electron and hole carriers are induced at the top and bottom layers due to the depolarization field. These carriers make (C2HF)n multilayers more stable by decreasing the depolarization field in the material. Through the calculation of the average layer piezoelectric stress constant e31/l in l-layer chair (C2HF)n multilayers, we confirmed that the piezoelectricity of the bilayer is about three times larger than that of the monolayer and bulk material. Moreover, we found that the electron and hole carriers on the top and bottom layers played a significant role in the piezoelectric enhancement of the bilayer.

Switchable Polarization in Mn Embedded Graphene

Graphene, despite its many unique properties, is neither intrinsically polar due to inversion symmetry nor magnetic. However, based on density functional theory, we find that Mn, one of transition metals, embedded in single or double vacancy (Mn@SV and Mn@DV) in a graphene monolayer induces a dipole moment perpendicular to the sheet, which can be switched from up to down by Mn penetration through the graphene. Such switching could be realized by an external stimuli introduced through the tip of a scanning probe microscope, as already utilized in the studies of molecular switches. We estimate the energy barriers for dipole switching, which are found to be 2.60 eV and 0.28 eV for Mn@SV and Mn@DV, respectively. However, by applying biaxial tensile strain, we propose a mechanism for tuning the barrier. We find that 10% biaxial tensile strain, which is already experimentally achievable in graphene-like two-dimensional materials, can significantly reduce the barrier to 0.16 eV in Mn@SV. Moreover, in agreement with previous studies, we find a high magnetic moment of 3 μB for both Mn@SV and Mn@DV, promising the potential of these structures in spintronics as well as in nanoscale electro-mechanical or memory devices.

Influences of vacancy and doping on electronic and magnetic properties of monolayer SnS

Based on the first-principles calculations, we investigate the structural, electronic, and magnetic properties of defects in monolayer SnS. We study the formation and migration of vacancies at both Sn- and S-sites. In comparison to the S-site vacancy, our calculations show that creating a vacancy at the Sn-site requires lesser energy, indicating that the vacancy at the Sn-site is more likely to be formed in experiments with energetic particle irradiation. For the Sn-rich (S-rich) environment, the vacancy at the S-site (Sn-site) is more likely to be found than the vacancy at the Sn-site (S-site). Reducing the formation of vacancy clusters, the S vacancy remains at the position where it is created because of the high vacancy migration barrier. Both types of vacancies remain nonmagnetic. To induce magnetism in monolayer SnS, we also study the transition metal (TM = Mn, Fe, and Co) doping at the Sn-site and find a significant influence on the electronic and magnetic properties of monolayer SnS. The doping of TM changes non-magnetic monolayer SnS to magnetic one and keeps it semiconducting. Additionally, long-range ferromagnetic behavior is observed for all the doped system. Hence, doping TM atoms in monolayer SnS could be promising to realize a two-dimensional diluted magnetic semiconductor. More interestingly, all the doped TM configurations show a high spin state, which can be used in nanoscale spintronic applications such as spin-filtering devices.Based on the first-principles calculations, we investigate the structural, electronic, and magnetic properties of defects in monolayer SnS. We study the formation and migration of vacancies at both Sn- and S-sites. In comparison to the S-site vacancy, our calculations show that creating a vacancy at the Sn-site requires lesser energy, indicating that the vacancy at the Sn-site is more likely to be formed in experiments with energetic particle irradiation. For the Sn-rich (S-rich) environment, the vacancy at the S-site (Sn-site) is more likely to be found than the vacancy at the Sn-site (S-site). Reducing the formation of vacancy clusters, the S vacancy remains at the position where it is created because of the high vacancy migration barrier. Both types of vacancies remain nonmagnetic. To induce magnetism in monolayer SnS, we also study the transition metal (TM = Mn, Fe, and Co) doping at the Sn-site and find a significant influence on the electronic and magnetic properties of monolayer SnS. The doping of ...