Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering

Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron- nitiride (BN) and graphene monolayers on band-gap and energy stability of organic-inorganic halide perovskites. We found that MAPbI3ML deposited on BN-ML shows room temperature stability (-25 meV~300K) with an optimal bandgap of ~1.6 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 x 104 cm-1 achieved at 2.8 eV photon energy. On the basis of our calculations, we suggest that the encapsulation of an organic-inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.Comment: 19 pages (single sided), 5 figures, 1 Tabl

Employment, Income and Labour Supply Decision of Rural Households : An Economic Analysis of MGNREGS in Tamil Nadu

In India, Mahatma Gandhi National Rural Employment Guarantee Scheme (MGMGNREGS) is one of the major rural development programmes. It provides guaranteed employment to the rural households for 100 days in a year. This paper has attempted to find out the employment status, income and labour supply decision of the participants and non-participants of MGNREGS in Tamil Nadu. It has also studied the household nutritional security of these households. The study has revealed that the number of migrants in the family, number of livestock units owned, and number of person-days employed in agriculture, nonagriculture and MGNREGS are significantly influenced by the household income of the participants and non-participants of MGNREGS. The analysis of household food-security has shown that the expenditure for all commodities, viz. leisure, cereals, pulses, oils, fruits & vegetables, milk, chicken and fish are positive and significant in the case of MGNREGS participants, whereas the expenditure variable is significant only for two commodities, viz. cereals and oils in case of MGNREGS non-participants. It shows that the MGNREGS participants consume more high-value commodities like milk, chicken and fish, as compared to MGNREGS non-participants. The labour supply decision of sample respondents has shown that the elasticity of labour supply with respect to wage rate is more than one in both participants and non-participants of MGNREGS, indicating that an one per cent increase in wage rate increases labour supply by 1.92 per cent and 2.36 per cent, respectively. In addition, as the number of dependents increases, the household increases labour supply to derive additional income to meet the increased household expenditures. An interesting and encouraging observation is that the scheme has reduced the migration of people from rural to urban areas.MGNREGS, employment, income, labour supply, Agricultural and Food Policy, J21, J22, H23, I31,

Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering

Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS2), molybdenum-diselenide (MoSe2), tungsten-disulphide (WS2), tungsten-diselenide (WSe2), boron- nitiride (BN) and graphene monolayers on band-gap and energy stability of organic-inorganic halide perovskites. We found that MAPbI3ML deposited on BN-ML shows room temperature stability (-25 meV~300K) with an optimal bandgap of ~1.6 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 x 104 cm-1 achieved at 2.8 eV photon energy. On the basis of our calculations, we suggest that the encapsulation of an organic-inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.Comment: 19 pages (single sided), 5 figures, 1 Tabl

Optimizing isotope substitution in graphene for thermal conductivity minimization by genetic algorithm driven molecular simulations

We present results from a computational framework integrating genetic algorithm and molecular dynamics simulations to systematically design isotope engineered graphene structures for reduced thermal conductivity. In addition to the effect of mass disorder, our results reveal the importance of atomic distribution on thermal conductivity for the same isotopic concentration. Distinct groups of isotope-substituted graphene sheets are identified based on the atomic composition and distribution. Our results show that in structures with equiatomic compositions, the enhanced scattering by lattice vibrations results in lower thermal conductivities due to the absence of isotopic clusters

Tuning phase-stability and short-range order through Al-doping in (CoCrFeMn)100-xAlx high entropy alloys

For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC separated by a narrow two-phase region (FCC+BCC), which is well supported by our experiments. We highlight the effect of Al-doping on the formation enthalpy and electronic structure of (CoCrFeMn)$_{100-x}$Al$_{x}$ alloys. As chemical short-range order (SRO) in multicomponent alloys indicates the nascent local order (and entropy changes), as well as expected low-temperature ordering behavior, we use thermodynamic linear-response within density-functional theory to predict SRO and ordering transformation and temperatures inherent in (CoCrFeMn)$_{100-x}$Al$_{x}$. The predictions agree with our present experimental findings, and other reported ones.Comment: 27 pages, 9 figures, 1 tabl