Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory

Datta, Sujoy; Signh, Prashant; Chaudhuri, Chhanda; Jana, Debnarayan; Harbola, Manoj; Johnson, Duane; Mookerjee, Abhijit

Simple correction to bandgap problems in IV and III–V semiconductors: an improved, local first-principles density functional theory

Date

2019-09-11

Authors

Datta, Sujoy

Signh, Prashant

Chaudhuri, Chhanda

Jana, Debnarayan

Harbola, Manoj

Johnson, Duane

Mookerjee, Abhijit

Organizational Units

Organizational Unit

Ames National Laboratory

Organizational Unit

Physics and Astronomy

Physics and astronomy are basic natural sciences which attempt to describe and provide an understanding of both our world and our universe. Physics serves as the underpinning of many different disciplines including the other natural sciences and technological areas.

Organizational Unit

Materials Science and Engineering

Materials engineers create new materials and improve existing materials. Everything is limited by the materials that are used to produce it. Materials engineers understand the relationship between the properties of a material and its internal structure — from the macro level down to the atomic level. The better the materials, the better the end result — it’s as simple as that.

Organizational Unit

Chemical and Biological Engineering

Department

Ames National LaboratoryPhysics and AstronomyMaterials Science and EngineeringChemical and Biological Engineering

Abstract

We report results from a fast, efficient, and first-principles full-potential Nth-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen–Baerends correction to local density exchange-correlation potential. We show that more complete and compact basis set is critical in improving the electronic and structural properties. We exemplify the self-consistent FP-NMTO calculations on group IV and III–V semiconductors. Notably, predicted bandgaps, lattice constants, and bulk moduli are in good agreement with experiments (e.g. we find for Ge 0.86 eV, 5.57 , 75 GPa versus measured 0.74 eV, 5.66 , 77.2 GPa). We also showcase its application to the electronic properties of 2-dimensional h-BN and h-SiC, again finding good agreement with experiments.