Opto-Electronic Properties of Methyl-Ammonium Lead Halide: A First Principle Approach - Details

Author：

Mehtab-Ur-Rehman (Mehtab-Ur-Rehman.) | Jin, Xin (Jin, Xin.) | Wang, Qun (Wang, Qun.) (Scholars：王群) | Jadoon, Atif Mehmood (Jadoon, Atif Mehmood.)

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Abstract：

Using　first　principle　approach,　based　on　Density　functional　theory　(DFT),　we　have　investigated　the　ground　state　opto-electronic　properties　of　methyl-ammonium　lead　halide　(MLH).　CH3NH3PbX3　where　(X=Cl,　Br,　I),　the　key　materials　for　opto-electronic　applications,　especially　for　efficient　and　low　cost　solar　cell.　The　halide　contents　are　important　in　electronic　and　optical　behavior　such　as　band　structure,　density　of　states,　absorption,　optical　conductivity　etc.　The　nature　of　calculated　band　structure　(BS)　and　density　of　states　(DOS)　clarify　that　these　are　semiconductor.　Further-more　CH3NH3PbPbI3　has　effective　band　gape　and　can　be　utilized　in　opto-electronic　applications　especially　in　solar　cell.　©　Published　under　licence　by　IOP　Publishing　Ltd.

Keyword：

Band structure Density functional theory Lead compounds Optical conductivity Solar cells Electronic properties Ground state

Author Community：

[ 1 ] [Mehtab-Ur-Rehman]Faculty of Materials and Manufacturing, Beijing University of Technology, No.100, Pingleyuan, Chaoyang District, Beijing, China
[ 2 ] [Jin, Xin]Faculty of Materials and Manufacturing, Beijing University of Technology, No.100, Pingleyuan, Chaoyang District, Beijing, China
[ 3 ] [Wang, Qun]Faculty of Materials and Manufacturing, Beijing University of Technology, No.100, Pingleyuan, Chaoyang District, Beijing, China
[ 4 ] [Jadoon, Atif Mehmood]Institute of Laser Engineering, Beijing University of Technology, No.100, Pingleyuan, Chaoyang District, Beijing, China